GENERAL INFO
Title:
/2e-pipr3/2e-pipr3-09-c3 2e-pipr3-09-c3-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1971
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C19H31O2PPd
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:
-1360.47551454
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5893
3.3437
-2.0041
5.2990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.0741
-162.7023
-162.2449
-2.4724
-3.5205
6.6020
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1360.47551454
Eh
Zero-point correction
0.447800
Eh
Thermal correction to Energy
0.476559
Eh
Thermal correction to Enthalpy
0.477504
Eh
Thermal correction to Gibbs Free Energy
0.389572
Eh
Sum of electronic and zero-point Energies
-1360.027714
Eh
Sum of electronic and thermal Energies
-1359.998955
Eh
Sum of electronic and thermal Enthalpies
-1359.998011
Eh
Sum of electronic and thermal Free Energies
-1360.085942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0530
25.6202
44.1060
66.1013
73.1032
79.8893
87.8057
98.0426
105.6639
116.0145
128.2293
139.7809
150.9724
163.3502
169.4992
184.1357
186.7090
213.6560
219.1177
220.9176
235.8655
240.6375
248.2176
256.2676
261.8523
263.5807
273.0566
288.6830
290.7011
295.8743
323.7553
339.5824
371.5395
372.9413
383.6106
391.6827
393.4533
410.5902
420.6436
475.1158
508.0238
510.3742
515.0055
526.8694
549.8257
563.7273
569.5733
622.0095
623.9880
642.0073
644.8535
651.0993
713.8037
734.1629
764.3653
774.8964
808.2161
824.7403
850.5134
880.7374
882.9478
886.7439
893.7619
896.3365
897.8754
910.1004
919.7385
938.9029
941.3549
941.5390
946.0230
956.9783
975.8756
1000.9376
1005.1595
1024.0716
1034.2292
1053.4437
1086.7893
1103.4467
1111.2038
1113.3333
1126.0915
1131.5535
1141.1896
1142.5979
1143.0946
1155.7694
1203.2251
1208.5995
1216.6330
1218.0122
1239.5619
1247.4751
1272.8672
1276.2489
1278.6457
1315.1680
1328.3001
1332.9591
1338.8519
1344.5552
1353.2231
1355.4199
1387.6392
1401.8957
1402.4236
1404.9602
1409.6808
1412.3454
1413.9196
1415.5573
1421.1804
1423.2093
1425.3673
1427.2216
1431.1945
1435.0625
1437.4717
1440.7811
1499.6050
1572.0142
1582.1499
1585.9248
1632.9366
2130.0544
2962.3154
2965.0250
2965.3105
2967.9175
2971.7441
2974.0477
2975.4415
2978.7040
2981.2303
3048.2765
3048.6598
3050.6938
3051.7552
3054.7196
3056.1415
3060.5111
3066.9390
3068.6738
3078.7917
3081.3274
3083.9431
3093.6314
3098.6539
3100.5962
3105.4601
3114.6033
3118.6329
3130.9452
3705.5326
3711.7339
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5893
3.3437
-2.0041
5.2990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.0742
-162.7024
-162.2450
-2.4724
-3.5206
6.6020
Report data
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