GENERAL INFO
Title:
/3d-cyjohnphos/3d-cyjohnphos-15-t2 3d-cyjohnphos-15-t2-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1347
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C34H42BO4PPd
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:
-2112.75762938
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5344
-2.7538
1.1218
4.6188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.3547
-251.8886
-263.2922
-2.4319
-3.3327
4.4708
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2112.75762938
Eh
Zero-point correction
0.678257
Eh
Thermal correction to Energy
0.719531
Eh
Thermal correction to Enthalpy
0.720475
Eh
Thermal correction to Gibbs Free Energy
0.602295
Eh
Sum of electronic and zero-point Energies
-2112.079373
Eh
Sum of electronic and thermal Energies
-2112.038098
Eh
Sum of electronic and thermal Enthalpies
-2112.037154
Eh
Sum of electronic and thermal Free Energies
-2112.155334
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9599
20.3100
24.9025
29.7444
34.5534
41.1365
45.1874
50.4831
52.5294
56.3532
61.5372
67.3797
75.2001
81.8529
88.2167
93.4806
103.4974
107.7462
118.2518
134.0991
144.1370
151.6600
160.4522
163.6311
181.0269
183.2351
184.3132
197.2650
206.8318
214.0206
223.7194
238.8176
244.0417
254.1735
264.8651
286.9410
296.3753
300.7503
322.4753
328.9538
348.6802
359.1020
382.3740
385.4575
391.8111
396.9840
403.2000
416.6362
427.5841
436.4068
440.4831
448.2958
468.7225
471.2495
475.8374
488.0693
495.9386
508.2168
509.3026
522.7375
525.9867
528.2513
530.6133
541.0184
554.7940
563.5208
599.7631
607.5297
613.0741
623.3507
627.6066
639.3970
668.5043
706.6015
716.5222
727.0471
733.0275
739.1022
743.6324
752.2699
764.6980
768.1190
775.0400
777.5891
780.3145
810.6928
813.6804
817.1158
824.1207
838.0674
840.3857
841.9367
844.6978
865.2822
867.6986
878.5198
880.8780
883.8398
888.6411
893.6185
907.9773
911.0984
915.9583
917.5054
928.0984
943.4913
947.5429
958.2695
964.8329
977.4717
981.2851
982.4397
983.0838
985.6867
991.8150
994.9898
999.2033
1024.5842
1025.2920
1029.2593
1029.8140
1033.6396
1036.9517
1039.3151
1040.9078
1045.6117
1056.5628
1061.1257
1068.3563
1070.6716
1080.3598
1085.7003
1092.0103
1096.4214
1105.3815
1112.3156
1116.4234
1130.1185
1131.7414
1136.8334
1141.5576
1156.4211
1158.0251
1158.4032
1168.0803
1191.2374
1200.2865
1218.5242
1230.7796
1233.7641
1236.4686
1238.5922
1243.7294
1247.9773
1254.1004
1255.0135
1267.1073
1268.6361
1275.0851
1286.1190
1300.3582
1303.3036
1312.3406
1313.5306
1317.5864
1322.0418
1325.8941
1331.3849
1331.8462
1332.3509
1336.5926
1349.0991
1367.8753
1379.2639
1387.3324
1397.1603
1399.3525
1401.9623
1403.2214
1404.8519
1406.7628
1408.1733
1410.0722
1410.7894
1413.0167
1420.1680
1425.7570
1426.9407
1429.8438
1434.4638
1452.6349
1475.5241
1486.5913
1498.0671
1567.9405
1571.8036
1585.7759
1585.9590
1603.1869
1611.2246
1632.3694
2938.5068
2942.2273
2949.9725
2951.0822
2951.2637
2958.2079
2958.5640
2959.0016
2960.4535
2965.3128
2968.4382
2984.4286
3011.9055
3013.1434
3013.8436
3015.6929
3017.4137
3019.1247
3020.3096
3021.8843
3035.7483
3039.9649
3082.3178
3090.3736
3100.8430
3105.5922
3109.5898
3112.3645
3113.7893
3118.6762
3120.7623
3121.6784
3130.9444
3131.7420
3132.9562
3139.7783
3141.1386
3154.3761
3491.5467
3528.6381
3673.5134
3755.8934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5344
-2.7538
1.1218
4.6188
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-253.3548
-251.8886
-263.2922
-2.4320
-3.3328
4.4708
Report data
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