GENERAL INFO
Title:
000231616
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/139917
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H18O2
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
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-693.849848064
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3504
0.2388
0.1625
1.3810
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.3143
-91.9854
-96.6549
0.6070
-1.6234
1.8965
JOB
|
Energies
Energy
Value
Units
SCF Done:
-693.849865644
Eh
Zero-point correction
0.288170
Eh
Thermal correction to Energy
0.303136
Eh
Thermal correction to Enthalpy
0.304080
Eh
Thermal correction to Gibbs Free Energy
0.244723
Eh
Sum of electronic and zero-point Energies
-693.561695
Eh
Sum of electronic and thermal Energies
-693.546730
Eh
Sum of electronic and thermal Enthalpies
-693.545786
Eh
Sum of electronic and thermal Free Energies
-693.605142
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.3856
37.5737
48.8870
72.3806
101.0157
109.7942
143.2270
233.2605
235.1841
274.4092
292.8507
302.4218
314.7197
409.2365
435.2157
445.3504
468.1551
493.7298
502.4474
528.0654
561.1143
585.2889
603.7556
644.3858
670.1412
725.2540
746.9776
780.5769
793.7478
826.6472
837.4061
851.0636
873.1760
888.2194
901.1124
916.7074
970.7938
972.5292
1001.9373
1020.2180
1037.0461
1050.7972
1077.8222
1082.8401
1088.1011
1106.6259
1134.2781
1155.6746
1168.7379
1177.7355
1194.6151
1205.9672
1226.3388
1249.2286
1253.5400
1255.8467
1278.3418
1288.9586
1299.9228
1332.3570
1335.8524
1345.5791
1351.2147
1359.1764
1364.5512
1383.7897
1432.9620
1444.5906
1455.3984
1459.3674
1464.9980
1468.9288
1471.0554
1475.2456
1495.4585
1596.0963
1603.7652
1661.9540
2947.4149
2953.5066
2975.5654
2976.9968
2984.9729
2990.5949
3004.5077
3017.1341
3033.5312
3038.1924
3040.6389
3046.0436
3049.8624
3069.2117
3105.5930
3112.5803
3146.9808
3510.6326
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3513
0.2445
0.1465
1.3810
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.5972
-91.8854
-96.6945
0.6846
-1.7871
1.8129
Report data
This HTML file