GENERAL INFO
Title:
000000009
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/5384
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 13 O 9 P 1
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:
-1253.57248834
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4991
-1.0036
3.0966
4.7791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.7869
-102.2054
-107.5669
6.1095
-15.1824
2.8955
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.57253259
Eh
Zero-point correction
0.213643
Eh
Thermal correction to Energy
0.230892
Eh
Thermal correction to Enthalpy
0.231836
Eh
Thermal correction to Gibbs Free Energy
0.169724
Eh
Sum of electronic and zero-point Energies
-1253.358890
Eh
Sum of electronic and thermal Energies
-1253.341640
Eh
Sum of electronic and thermal Enthalpies
-1253.340696
Eh
Sum of electronic and thermal Free Energies
-1253.402809
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.5981
59.9641
82.9564
103.0934
121.4435
144.9832
175.8165
182.2084
194.9527
211.3953
223.7171
238.9058
275.6123
287.2795
301.0212
320.6261
339.5806
351.8992
365.5107
388.8102
410.7141
443.7327
466.3382
472.7761
479.5722
507.8371
541.7744
600.5697
622.0784
650.2187
675.9178
693.7532
705.1173
762.4922
790.3784
810.3898
872.4148
886.5013
891.6878
948.6246
980.1155
984.2252
1014.2378
1029.7091
1033.0972
1051.7656
1063.9633
1094.0061
1111.9020
1128.7482
1165.1061
1188.3208
1215.8245
1228.6209
1245.3592
1264.5155
1278.3145
1301.4822
1314.9134
1325.4455
1345.3645
1351.4649
1358.0096
1369.7829
1382.7234
1386.0422
1390.1853
1403.6151
2863.4577
2992.5860
2997.0175
3007.3682
3014.6706
3025.6263
3061.7352
3432.2392
3507.7487
3542.7779
3549.5676
3552.1099
3578.2053
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9082
0.5792
-2.6884
4.7788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.2696
-101.7494
-103.2403
-3.9414
13.9438
2.1491
Report data
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