GENERAL INFO
Title:
/3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-opt 3m_cyjohnphos_6ome16_t2_h2o
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5423
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C35H46BO6PPd
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:
-2303.38070230
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5368
-3.7268
-0.0969
4.0324
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-249.0753
-271.5263
-289.3046
-9.8434
0.6577
-3.8086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2303.38070230
Eh
Zero-point correction
0.734177
Eh
Thermal correction to Energy
0.780572
Eh
Thermal correction to Enthalpy
0.781516
Eh
Thermal correction to Gibbs Free Energy
0.653176
Eh
Sum of electronic and zero-point Energies
-2302.646526
Eh
Sum of electronic and thermal Energies
-2302.600131
Eh
Sum of electronic and thermal Enthalpies
-2302.599187
Eh
Sum of electronic and thermal Free Energies
-2302.727526
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8733
17.7759
22.5527
24.9178
38.4918
43.2032
49.4336
52.0579
55.2772
58.7749
65.0595
75.4820
78.7088
79.6725
80.2257
87.0853
90.0268
98.5474
104.6460
105.8568
111.9669
121.7103
132.6603
145.6713
156.0058
168.2775
173.1060
177.0088
183.9571
190.8656
191.6705
194.0196
204.9717
209.0573
213.3829
225.9273
232.3914
244.5759
249.1049
254.7413
260.5082
262.4858
294.8744
297.5748
315.4790
321.4413
328.7897
338.9828
361.7613
365.5077
368.8936
388.3585
401.1197
406.7286
407.8359
412.9225
415.4095
423.5327
430.4495
436.1697
441.4856
466.3568
466.9884
470.9491
489.2837
491.0354
501.5235
508.2497
515.8188
521.6518
526.6325
527.0842
553.9332
554.5692
556.8720
596.3141
607.4795
614.0834
630.3144
634.4218
645.8473
655.3891
666.4702
706.1555
713.9843
716.9331
728.0198
737.3482
743.3810
751.9452
761.0383
769.6320
774.0735
780.7063
786.0827
795.5778
803.0201
815.9325
824.1841
838.0942
840.3210
841.8542
857.8042
867.1669
872.6021
878.6706
880.9207
884.1250
886.0219
889.2367
894.2666
909.6400
911.7913
915.8871
923.4037
938.6435
940.9719
947.6519
959.0233
960.7885
966.5627
981.3700
984.1221
984.3074
985.9057
991.2261
999.5171
1002.3256
1024.9337
1028.2502
1029.6156
1036.9645
1039.7529
1041.5954
1041.6737
1054.9339
1059.0108
1060.9143
1069.4851
1071.1446
1085.9705
1090.5662
1093.7932
1104.0348
1116.1438
1119.4480
1121.2762
1128.5187
1130.1149
1138.1218
1142.0794
1153.9512
1156.5743
1159.6413
1165.6251
1168.1818
1171.3968
1185.8771
1194.8949
1207.2724
1230.2780
1233.2799
1239.3832
1239.6070
1246.5975
1247.0153
1252.7210
1254.1992
1265.8599
1266.6863
1275.1315
1280.9608
1285.6062
1299.4957
1302.4109
1309.3111
1312.7460
1316.0859
1321.1425
1324.2817
1331.2376
1331.6628
1332.7897
1339.3312
1346.4473
1353.8570
1367.5163
1376.9657
1390.6600
1398.2294
1400.8590
1403.6413
1406.5282
1408.4949
1408.8763
1410.4804
1411.2946
1411.9174
1413.6423
1413.9654
1422.7390
1427.0036
1429.4013
1430.1721
1430.6864
1452.3170
1457.9000
1486.5629
1501.1763
1501.5317
1564.9434
1571.8666
1583.1433
1586.4581
1586.6023
1603.2279
1611.8296
1643.0660
2923.3528
2941.5609
2946.1507
2948.4225
2952.0165
2957.5684
2960.1996
2962.1864
2963.6625
2969.4680
2974.2897
2983.7201
2986.4936
2995.6555
3012.5369
3014.5546
3015.0947
3016.0956
3019.3087
3022.9752
3025.3452
3037.1022
3041.6025
3041.6168
3074.1886
3077.7770
3083.4611
3098.7084
3102.0412
3103.9922
3112.7704
3116.0421
3122.1753
3124.5935
3125.9407
3133.3745
3135.9291
3141.2766
3143.4095
3144.7061
3166.6745
3263.4931
3487.0399
3670.9459
3682.1649
3754.4381
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5368
-3.7267
-0.0969
4.0323
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-249.0752
-271.5260
-289.3046
-9.8431
0.6577
-3.8086
Report data
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