GENERAL INFO
Title:
/3o-tbubrettphos/3o-tbubrettphos-03-c1 3o-tbubrettphos-03-c1-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2276
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C41H60BO6PPd
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2539.87528611
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1624
-5.4431
-1.4860
7.0115
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-329.2913
-329.9386
-296.1566
16.0824
-10.5232
0.4871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2539.87528611
Eh
Zero-point correction
0.911551
Eh
Thermal correction to Energy
0.969744
Eh
Thermal correction to Enthalpy
0.970688
Eh
Thermal correction to Gibbs Free Energy
0.823995
Eh
Sum of electronic and zero-point Energies
-2538.963735
Eh
Sum of electronic and thermal Energies
-2538.905542
Eh
Sum of electronic and thermal Enthalpies
-2538.904598
Eh
Sum of electronic and thermal Free Energies
-2539.051292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2114
20.9292
31.2260
36.0768
38.7821
51.7214
56.4907
62.6168
66.1385
70.1950
77.9687
84.0117
87.6010
92.4014
95.2391
97.0001
103.1299
105.8550
113.0882
115.9882
121.6411
125.0993
128.7805
129.6339
135.5362
140.8988
141.6233
145.4449
154.8927
156.8238
162.1395
176.6236
177.6843
182.3916
187.2953
188.7660
192.1171
199.3418
202.2167
205.8447
211.3944
214.0190
220.3696
222.4834
229.2228
234.1019
234.9331
248.2079
249.8102
250.4548
252.5973
255.6068
263.5581
265.9342
272.2965
275.6468
278.9889
285.8553
291.9430
294.6825
300.7543
307.7386
315.2942
317.0234
327.0993
331.1124
334.7287
338.0571
347.2427
350.1919
358.5553
362.4647
370.7031
376.4682
383.7332
389.3986
396.6141
400.5766
409.0687
409.9938
413.8338
430.9485
436.6910
444.7337
461.5228
469.3340
470.4397
473.8260
483.6280
492.0876
495.0463
498.3656
507.6865
519.3102
536.9460
540.4546
542.2527
556.5116
558.5990
575.8528
594.8867
599.8539
606.2244
617.0706
625.0372
629.2782
646.4828
647.1743
651.8140
697.1832
712.1105
741.1079
752.9696
761.6425
762.0095
776.6818
783.6084
786.0876
795.8141
812.0934
813.9797
819.0108
828.0098
829.9468
838.2011
849.8781
862.6493
868.3910
873.1640
875.7439
880.4538
883.1319
884.1815
895.6696
896.6612
897.2745
901.1577
917.0173
918.1947
919.6235
927.5532
928.2302
930.0300
931.9584
933.8681
935.7120
937.8746
938.9709
941.7443
944.8917
947.4641
965.5882
977.5913
985.3692
993.9110
998.6063
1001.4511
1007.3220
1011.7677
1029.4969
1038.3883
1049.6888
1051.7211
1069.4752
1078.3707
1089.8371
1095.9541
1099.2570
1102.1565
1110.5877
1112.5295
1120.3292
1127.1498
1128.1075
1133.4618
1134.1893
1135.5630
1136.0078
1140.5045
1150.6957
1159.4690
1167.0899
1168.7167
1176.2561
1180.5576
1181.3867
1190.2885
1198.5025
1199.5210
1201.5757
1214.1121
1215.9109
1221.3878
1242.1083
1243.4044
1257.6338
1276.0966
1282.5155
1284.1047
1287.4862
1287.6474
1291.3005
1300.3223
1320.1911
1321.6214
1322.3238
1326.4045
1327.9806
1329.7667
1329.9270
1331.0872
1336.4687
1344.2062
1347.7083
1348.8852
1354.2584
1358.9335
1361.2500
1380.2268
1383.8492
1393.7068
1395.5631
1396.3643
1399.9242
1401.5295
1401.7767
1403.3669
1406.0328
1408.0858
1408.2647
1408.7638
1409.1556
1410.5678
1411.3316
1414.6415
1414.9097
1417.0673
1418.5542
1419.5097
1420.9258
1421.7870
1423.8910
1425.3892
1426.2689
1426.6588
1426.9608
1429.0552
1430.5954
1433.1593
1434.8221
1438.9509
1439.5691
1444.1623
1448.8527
1449.6906
1457.5870
1496.2238
1558.9299
1573.3270
1581.4843
1598.4514
1598.8525
1616.7064
1628.3651
2923.1989
2925.3989
2964.0582
2964.8477
2967.9659
2968.3936
2968.5855
2970.2655
2970.5272
2970.7883
2971.3684
2973.1159
2974.5617
2975.0692
2983.6204
3000.2501
3009.1226
3015.0844
3018.4955
3048.3363
3049.5076
3049.5432
3051.6912
3055.1508
3055.2497
3055.6883
3056.5088
3059.8848
3061.3894
3061.5113
3063.3891
3064.9332
3068.8144
3071.3542
3075.4286
3078.5851
3082.9401
3084.0220
3094.1934
3094.7546
3100.1913
3105.3555
3110.3349
3111.7809
3113.7886
3115.1758
3119.5092
3120.5622
3121.5125
3122.8441
3125.8155
3128.7884
3134.2653
3144.8841
3148.0105
3162.6067
3643.0706
3676.4272
3740.6064
3766.0499
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1624
-5.4431
-1.4860
7.0115
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-329.2913
-329.9387
-296.1566
16.0824
-10.5233
0.4871
Report data
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