GENERAL INFO
Title:
000112856
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87860
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 O 9
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:
-1141.31329026
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0130
2.5923
1.7034
3.1019
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9845
-87.9903
-129.0052
-0.2472
-0.0885
15.1137
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1141.31329059
Eh
Zero-point correction
0.253769
Eh
Thermal correction to Energy
0.276555
Eh
Thermal correction to Enthalpy
0.277499
Eh
Thermal correction to Gibbs Free Energy
0.193257
Eh
Sum of electronic and zero-point Energies
-1141.059521
Eh
Sum of electronic and thermal Energies
-1141.036736
Eh
Sum of electronic and thermal Enthalpies
-1141.035792
Eh
Sum of electronic and thermal Free Energies
-1141.120034
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6638
8.8650
16.0183
18.3694
34.1778
44.2650
51.9216
73.6142
86.1611
89.7233
119.2244
135.0791
156.8197
159.6534
177.7691
184.7711
193.2255
222.7130
234.3697
251.2663
254.2133
271.4088
292.8657
346.5892
352.3653
455.3512
491.6600
508.6255
509.9218
567.8262
568.2554
575.6835
577.1335
647.0934
647.7697
707.6247
713.5752
727.5855
727.6820
781.0271
809.2233
816.6403
910.5504
918.4882
918.7787
922.1534
923.4510
961.8771
962.8018
1005.9439
1009.8679
1010.9532
1026.7481
1040.7551
1057.8623
1059.7226
1065.0689
1111.4175
1120.1006
1131.7597
1136.8839
1197.4369
1207.9360
1223.6214
1224.4970
1247.3531
1254.6174
1284.1717
1286.9783
1325.5770
1327.4759
1342.7011
1360.0001
1369.5508
1417.3689
1449.1356
1451.1747
1455.1842
1472.6888
1613.2140
1614.4472
1638.1718
1639.5848
1664.0182
1664.0665
2924.4182
2931.3569
2985.9017
2988.5900
3019.2370
3019.2867
3088.6122
3088.6700
3162.9448
3163.0420
3167.8204
3167.8916
3522.0534
3522.1256
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
-2.5752
-1.7292
3.1019
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9859
-88.5528
-128.7115
0.0588
-0.0012
15.4251
Report data
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