GENERAL INFO
Title:
/3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-opt 3e_pcy3_6omee03_ec1
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5705
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C35H56BO5PPd
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:
-2234.22883322
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7077
-3.9238
-1.5746
7.1031
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-288.3322
-259.7378
-282.4056
10.6165
2.2522
-5.5951
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2234.22883322
Eh
Zero-point correction
0.841866
Eh
Thermal correction to Energy
0.887906
Eh
Thermal correction to Enthalpy
0.888850
Eh
Thermal correction to Gibbs Free Energy
0.765273
Eh
Sum of electronic and zero-point Energies
-2233.386967
Eh
Sum of electronic and thermal Energies
-2233.340928
Eh
Sum of electronic and thermal Enthalpies
-2233.339983
Eh
Sum of electronic and thermal Free Energies
-2233.463560
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.6946
18.3405
33.6962
40.0020
46.3735
50.4795
59.9297
62.2911
65.8024
69.8341
74.8530
81.8928
89.5968
99.2030
108.9643
113.2105
114.6877
129.0438
136.7343
139.1160
143.1295
159.6423
166.0169
175.0024
180.0427
184.5796
198.7711
209.1545
212.0889
219.0192
222.0214
227.2455
228.9859
231.2836
236.7716
244.3262
248.2250
258.4395
263.5522
271.8263
274.4107
287.7273
293.7975
297.3692
304.8197
317.9460
321.7238
329.9526
336.4142
348.8822
355.9744
366.7991
373.0920
379.2181
382.2677
393.7572
409.3260
420.3948
427.1397
428.5501
432.3598
432.5964
433.5675
439.5544
443.2141
463.5479
477.9768
482.2021
494.2883
504.1649
506.2902
510.7200
514.6546
515.7149
520.0469
528.3905
558.6398
565.9272
573.2034
616.3583
623.2071
652.1874
661.0825
697.6155
709.4425
710.2607
737.3044
743.9919
760.2581
768.1899
769.7493
773.4683
775.0265
787.7378
802.7908
810.6264
816.8314
819.4219
825.2818
836.3913
836.5315
838.9945
842.7260
847.1237
871.4487
873.3085
876.7621
877.0406
880.0497
881.8954
886.1612
886.8632
893.3385
893.5065
897.9320
899.9401
907.2555
910.4941
915.4937
921.1443
937.7347
941.9129
948.9121
951.4437
962.2565
970.1679
981.4243
987.2845
989.1139
992.2802
1023.9526
1025.4399
1027.8945
1030.6787
1032.8531
1035.2723
1043.6778
1053.1725
1053.7174
1055.3626
1061.1197
1062.4760
1083.2394
1084.7123
1092.0178
1095.0262
1097.8133
1106.8844
1107.5838
1122.2770
1128.6155
1132.6562
1138.7963
1151.7593
1153.1038
1157.2034
1160.2893
1168.7603
1170.8729
1174.8134
1176.6731
1185.1768
1203.2621
1204.8327
1213.7363
1220.6478
1228.0456
1230.1591
1236.0430
1238.4342
1239.6586
1241.5626
1247.7523
1248.5803
1252.8626
1255.9965
1260.8963
1264.1358
1268.7947
1274.9293
1288.0869
1291.0312
1294.5322
1295.4087
1304.3569
1308.9180
1309.8636
1317.6664
1320.4193
1322.6183
1324.9465
1325.9520
1326.6831
1329.5777
1331.1322
1331.5561
1332.9338
1334.3589
1335.2180
1336.5673
1341.4224
1375.3514
1387.4158
1391.3130
1396.0720
1398.2239
1399.7155
1400.9392
1401.8197
1402.2815
1402.8441
1404.3874
1404.7783
1405.1973
1407.0019
1408.8653
1412.5872
1413.4251
1414.2875
1414.3861
1415.5834
1416.4193
1421.9859
1423.5766
1426.0686
1426.3219
1427.2889
1427.6001
1430.8553
1437.2638
1457.1434
1494.7581
1561.1024
1597.2903
1635.8587
2929.8831
2947.9745
2950.4347
2950.6316
2951.8200
2955.0333
2957.0283
2959.4808
2962.6879
2966.5625
2969.9265
2972.0687
2973.2996
2973.5532
2974.4869
2975.6566
2977.7878
2978.6226
2981.0909
2984.6046
2988.1620
2994.3075
3001.9680
3006.9809
3008.7670
3012.8593
3013.8384
3015.8598
3017.3833
3018.5868
3022.1375
3023.5507
3023.6076
3033.3387
3043.0420
3043.7254
3049.1975
3058.4198
3059.3548
3059.9645
3062.6768
3063.6228
3065.5925
3068.4355
3074.2739
3083.1525
3083.9238
3086.5131
3086.6195
3096.3561
3111.0872
3123.0411
3127.9357
3150.8617
3641.8522
3684.2254
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7077
-3.9238
-1.5746
7.1031
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-288.3321
-259.7379
-282.4057
10.6165
2.2522
-5.5951
Report data
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