GENERAL INFO
Title:
000068614
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/43373
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 11 F 1 O 5
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:
-710.342416567
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5308
0.9766
2.2660
5.1591
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.7409
-70.8287
-69.7601
9.8546
-3.5355
-2.5276
JOB
|
Energies
Energy
Value
Units
SCF Done:
-710.342474473
Eh
Zero-point correction
0.174994
Eh
Thermal correction to Energy
0.188764
Eh
Thermal correction to Enthalpy
0.189709
Eh
Thermal correction to Gibbs Free Energy
0.134131
Eh
Sum of electronic and zero-point Energies
-710.167480
Eh
Sum of electronic and thermal Energies
-710.153710
Eh
Sum of electronic and thermal Enthalpies
-710.152766
Eh
Sum of electronic and thermal Free Energies
-710.208343
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.5583
56.2747
74.0672
94.5574
110.5438
130.0668
180.8303
227.3998
230.9242
247.7499
261.3686
265.7187
296.7515
316.6653
429.6651
445.6234
461.6559
499.8457
542.8071
611.8557
625.5729
674.6265
737.8118
754.5684
846.0059
867.8810
917.1343
962.1799
981.6484
997.0733
1028.1541
1042.7348
1049.1884
1055.3847
1088.1000
1166.0157
1191.4512
1200.3372
1223.3099
1244.5275
1255.6371
1278.5121
1287.6883
1333.8370
1338.2856
1349.8731
1373.5557
1387.3589
1393.1920
1434.2134
1463.7198
1664.6460
2896.4558
2966.2441
2990.2775
2995.4373
3009.7543
3051.6803
3057.2602
3448.6607
3519.8923
3531.1389
3604.5683
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5296
0.6099
-2.3932
5.1592
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.7641
-69.3930
-71.4249
-10.3090
-2.2979
2.6620
Report data
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