GENERAL INFO
Title:
000054222
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34909
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 F 1 O 3
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:
-868.086801204
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6697
0.9163
-1.6163
2.4980
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.2297
-95.1989
-102.6737
-15.8788
2.2907
2.6336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-868.086820087
Eh
Zero-point correction
0.279778
Eh
Thermal correction to Energy
0.298305
Eh
Thermal correction to Enthalpy
0.299249
Eh
Thermal correction to Gibbs Free Energy
0.228511
Eh
Sum of electronic and zero-point Energies
-867.807042
Eh
Sum of electronic and thermal Energies
-867.788515
Eh
Sum of electronic and thermal Enthalpies
-867.787571
Eh
Sum of electronic and thermal Free Energies
-867.858309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9366
21.4307
27.2349
38.5663
57.7765
59.9438
97.2076
112.1531
127.0936
133.2783
195.9558
214.5905
240.1715
279.9367
291.1002
299.9219
321.6864
357.1769
363.7097
399.1646
412.2238
437.8506
470.0628
486.2758
540.8358
550.6911
630.8232
684.3937
709.8221
732.8825
746.9803
755.2776
790.1391
799.1252
813.8010
818.4843
821.1055
837.8323
852.4208
876.2173
926.5975
940.9314
958.4998
1006.4590
1014.3109
1026.4899
1035.6353
1049.0612
1060.2657
1076.3468
1112.4328
1114.9408
1134.8208
1137.0207
1143.3716
1155.0237
1196.5068
1217.7784
1240.4060
1249.5371
1253.5112
1283.4671
1294.0754
1299.9556
1326.2493
1345.6195
1354.3325
1366.2684
1384.1638
1399.7776
1407.3900
1455.1219
1463.2589
1467.9555
1469.2639
1473.4171
1485.5570
1485.9372
1496.2046
1603.0326
1613.2178
1619.7507
2975.8604
2984.6959
2997.0448
3000.4171
3012.5027
3024.2301
3046.7239
3067.6304
3070.1564
3071.9543
3093.5358
3109.7894
3129.7258
3132.7200
3171.5984
3174.3035
3187.0744
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9444
0.3232
-1.5349
2.4982
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.4186
-102.1402
-104.3857
-20.3000
5.9560
4.6587
Report data
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