GENERAL INFO
Title:
/3e-pcy3/3e-pcy3-95-lpd0boh3/3e-pcy3-95-lpd0boh3-opt 3e-pcy3-95-lpd0boh3-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4785
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C18H36BO3PPd
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:
-1425.49142189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3856
0.1842
0.2965
0.5201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.5261
-171.0112
-167.3593
2.4481
4.1776
0.2812
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1425.49142189
Eh
Zero-point correction
0.518470
Eh
Thermal correction to Energy
0.546347
Eh
Thermal correction to Enthalpy
0.547292
Eh
Thermal correction to Gibbs Free Energy
0.457781
Eh
Sum of electronic and zero-point Energies
-1424.972952
Eh
Sum of electronic and thermal Energies
-1424.945074
Eh
Sum of electronic and thermal Enthalpies
-1424.944130
Eh
Sum of electronic and thermal Free Energies
-1425.033641
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.5171
26.1492
38.2340
47.0126
48.0764
51.2413
54.3165
63.3405
66.3441
83.8822
96.4938
107.2263
150.8515
153.6422
157.3312
173.5923
192.1742
207.1293
218.4116
218.7159
231.0803
244.6823
247.2492
264.7367
315.2578
322.9958
327.0445
349.6107
379.5600
403.3316
413.4471
432.0052
434.6571
435.8556
437.9269
439.5262
450.3657
467.9642
487.7857
488.7685
501.7321
508.2668
515.1804
624.4119
681.4821
698.9281
713.7998
733.5002
771.3264
772.5184
774.0081
813.5968
814.5679
818.9487
837.7546
839.0964
842.2520
852.1839
875.5252
878.3865
880.4559
884.3447
888.7320
891.7724
906.1794
910.4819
916.0295
980.0353
984.1387
985.2461
990.0735
1010.0872
1020.7002
1028.2729
1030.3448
1032.9195
1035.5605
1040.2375
1052.1377
1055.6862
1060.8825
1075.9970
1086.5924
1088.4210
1092.7341
1093.4993
1096.6820
1111.9798
1153.8114
1154.8906
1158.6192
1162.1468
1165.2263
1182.2235
1231.7512
1232.5988
1233.9104
1237.9921
1244.2557
1244.4936
1248.1082
1250.1122
1251.6519
1262.4147
1271.2704
1274.7733
1299.9173
1302.3396
1302.9919
1312.9691
1313.7606
1315.1383
1318.8475
1320.9424
1323.0295
1326.6328
1330.0914
1331.8843
1334.2946
1335.6076
1335.6209
1378.0636
1395.3062
1398.6649
1400.0067
1401.9135
1403.9520
1404.3960
1405.4498
1406.2847
1407.5767
1407.9101
1412.3868
1413.3357
1424.5275
1427.3034
1427.4937
1480.5456
2938.0304
2944.7296
2945.2502
2947.7069
2949.6587
2950.1538
2950.6501
2951.7416
2951.8682
2954.0720
2955.5953
2957.0075
2957.4659
2958.7128
2960.4899
2961.1701
2964.7645
2970.1055
3009.6543
3010.8116
3011.1347
3011.3087
3011.8524
3012.9681
3013.6534
3016.2301
3016.9638
3017.4317
3018.1784
3020.8198
3028.8356
3029.2561
3030.1190
3040.6680
3756.1935
3761.2346
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3856
0.1842
0.2965
0.5201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.5262
-171.0112
-167.3593
2.4481
4.1775
0.2811
Report data
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