GENERAL INFO
Title:
000119239
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89189
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 O 7
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:
-991.018059113
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2652
-1.1937
-2.2008
4.1146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.7745
-109.4502
-111.0058
-8.9905
3.3403
-0.9257
JOB
|
Energies
Energy
Value
Units
SCF Done:
-991.018171309
Eh
Zero-point correction
0.249762
Eh
Thermal correction to Energy
0.267598
Eh
Thermal correction to Enthalpy
0.268543
Eh
Thermal correction to Gibbs Free Energy
0.202460
Eh
Sum of electronic and zero-point Energies
-990.768409
Eh
Sum of electronic and thermal Energies
-990.750573
Eh
Sum of electronic and thermal Enthalpies
-990.749629
Eh
Sum of electronic and thermal Free Energies
-990.815711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.1132
28.3005
39.8611
49.4775
79.0346
99.3810
139.2346
157.3090
204.9571
211.3880
237.3360
268.2301
275.6510
294.6347
318.1854
349.7142
369.9566
397.4196
412.3100
416.1202
428.0054
448.6753
484.0616
504.5567
521.6228
536.9044
543.1653
573.3815
592.9880
604.7010
612.6826
628.2704
683.8510
695.7623
764.1947
800.0486
840.9814
866.9785
912.5771
931.9727
963.2760
966.2048
969.4769
986.2891
988.9345
996.9927
1018.6712
1020.3253
1035.4931
1057.1945
1058.8909
1065.6218
1076.9278
1083.7856
1091.8142
1166.4278
1173.1420
1177.7804
1203.0825
1216.1145
1218.5658
1228.7674
1253.7472
1268.0739
1295.8027
1301.7372
1309.4097
1310.2252
1333.7320
1346.4181
1381.9813
1384.4871
1398.8792
1401.1984
1441.4412
1474.4516
1595.1202
1606.4033
1707.1672
2918.6834
2948.6188
2955.5002
2992.3330
3012.3884
3128.5905
3138.8394
3152.9256
3163.4274
3176.0084
3490.5226
3520.8587
3553.0401
3557.1813
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4162
-0.0270
2.2933
4.1146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.8468
-111.7106
-111.2611
5.2800
2.6355
0.4943
Report data
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