GENERAL INFO
Title:
12c-trans
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/328964
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C17H18O
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE
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:
-732.511867301
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4123
-0.4645
-1.2775
1.9602
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.7571
-106.1094
-94.7389
-5.4088
-2.4197
-2.7469
JOB
|
Energies
Energy
Value
Units
SCF Done:
-732.511867301
Eh
Zero-point correction
0.308412
Eh
Thermal correction to Energy
0.323776
Eh
Thermal correction to Enthalpy
0.324720
Eh
Thermal correction to Gibbs Free Energy
0.264966
Eh
Sum of electronic and zero-point Energies
-732.203455
Eh
Sum of electronic and thermal Energies
-732.188091
Eh
Sum of electronic and thermal Enthalpies
-732.187147
Eh
Sum of electronic and thermal Free Energies
-732.246901
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.3955
54.7917
58.7025
73.1502
98.8763
131.6682
164.6972
169.8272
193.9190
234.0689
257.0443
270.7172
343.3716
375.7497
426.0490
427.8529
434.2916
459.8640
512.5440
535.4761
558.9880
601.6703
628.9710
638.2271
656.3899
730.1504
743.4129
764.9250
778.2533
829.6813
836.8486
873.8192
879.6447
881.4860
902.6136
924.7795
947.4966
950.3755
980.7157
1001.6492
1007.1500
1018.2942
1020.3638
1028.5719
1058.2459
1061.9850
1068.7897
1073.4196
1102.0279
1109.6338
1127.2143
1153.3725
1156.9213
1157.4593
1171.2673
1183.4605
1186.6900
1196.6340
1226.2202
1235.5685
1251.1078
1286.0839
1299.3264
1305.7626
1316.2754
1317.7309
1340.2487
1357.4858
1380.1126
1404.7370
1406.7517
1414.6687
1442.6359
1450.4020
1463.0131
1493.6432
1503.1597
1505.7289
1530.2258
1542.2383
1668.0537
1671.7560
1689.0815
1694.9461
2996.5959
3022.0785
3032.8324
3041.7781
3052.7645
3053.9684
3091.0220
3100.8753
3187.7390
3188.3534
3193.6231
3194.2665
3202.7860
3203.0690
3209.6764
3214.3545
3217.5715
3727.2890
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4123
-0.4645
-1.2775
1.9602
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.7570
-106.1093
-94.7388
-5.4088
-2.4198
-2.7469
Report data
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