GENERAL INFO
Title:
/3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-opt 3h-ptbu3-21-t4-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4625
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C22H37O2PPd
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:
-1478.12883781
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5758
-0.5139
-2.5557
3.0461
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.1014
-183.3140
-180.3800
2.9000
1.6243
-8.2282
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1478.12883781
Eh
Zero-point correction
0.531152
Eh
Thermal correction to Energy
0.563385
Eh
Thermal correction to Enthalpy
0.564330
Eh
Thermal correction to Gibbs Free Energy
0.470761
Eh
Sum of electronic and zero-point Energies
-1477.597686
Eh
Sum of electronic and thermal Energies
-1477.565452
Eh
Sum of electronic and thermal Enthalpies
-1477.564508
Eh
Sum of electronic and thermal Free Energies
-1477.658077
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.2607
25.2504
43.9668
67.8706
71.0220
78.1011
95.1946
107.3363
122.4773
137.2214
142.9097
158.9990
177.1526
179.5266
189.3878
195.9042
203.7924
206.2913
208.0602
214.9317
231.6815
234.1990
241.2237
250.1658
257.3604
264.4512
264.9906
276.3634
284.7584
287.8500
291.3300
296.4728
299.9003
318.1321
329.9842
337.2508
354.9633
357.6352
366.1493
378.2246
387.2264
390.9766
398.1961
407.0967
432.1198
447.2973
463.0134
468.0292
470.5880
484.1086
497.6777
502.3749
505.0679
516.2849
536.1038
549.3914
569.8104
579.6738
612.3476
618.4055
719.0076
761.4211
771.2320
784.1639
786.1087
795.7104
805.9935
807.7694
808.6407
835.9637
878.1124
884.9476
909.3580
912.3402
914.4260
915.9571
916.9950
920.3483
921.7562
924.5653
933.4252
935.4002
937.0306
953.9426
972.0048
982.4064
990.1772
991.7086
994.1435
1000.1892
1005.6084
1007.0015
1008.1388
1027.3874
1100.6124
1117.7746
1130.0445
1134.3755
1139.4651
1141.5708
1147.4023
1164.1790
1175.2799
1178.5170
1187.6360
1191.7351
1193.2942
1204.5479
1218.5659
1238.4263
1316.2287
1319.2237
1321.9492
1327.7175
1331.4212
1333.6040
1350.3996
1356.5979
1357.6343
1364.3190
1387.0918
1390.4445
1391.4685
1397.5612
1400.1210
1402.9397
1409.0895
1409.3962
1411.9077
1414.4891
1415.8805
1420.3589
1425.0864
1427.7737
1430.8899
1433.1053
1434.5647
1435.7981
1443.5437
1444.2460
1467.8850
1469.2944
1512.1008
1575.5079
1600.7394
1636.5336
2933.1227
2940.7500
2966.4213
2966.8093
2967.7334
2970.1593
2972.0980
2973.2178
2975.5822
3019.4745
3031.9439
3047.9751
3052.1499
3054.2430
3057.4666
3057.9294
3065.4466
3073.4058
3079.9137
3084.1878
3089.4226
3093.0311
3101.1137
3104.6047
3107.2588
3107.8486
3112.2705
3113.3140
3113.5962
3124.2658
3129.4386
3133.5893
3135.4505
3137.6073
3145.3749
3670.7942
3703.5019
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5758
-0.5139
-2.5557
3.0461
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.1015
-183.3140
-180.3801
2.9000
1.6242
-8.2282
Report data
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