GENERAL INFO
Title:
000113550
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87545
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 18 O 6
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:
-765.986811839
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
0.3768
0.0001
0.3768
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1420
-81.7628
-86.1328
-0.0004
9.3769
0.0007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-765.986776423
Eh
Zero-point correction
0.266550
Eh
Thermal correction to Energy
0.284168
Eh
Thermal correction to Enthalpy
0.285112
Eh
Thermal correction to Gibbs Free Energy
0.216467
Eh
Sum of electronic and zero-point Energies
-765.720226
Eh
Sum of electronic and thermal Energies
-765.702608
Eh
Sum of electronic and thermal Enthalpies
-765.701664
Eh
Sum of electronic and thermal Free Energies
-765.770309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1183
28.7352
31.7403
40.4733
52.5564
79.7129
83.1991
93.2645
126.1332
136.2521
144.1544
150.0379
196.0189
255.1840
285.5367
311.0475
311.2850
386.5507
390.9026
416.8954
419.0436
514.3603
520.3214
552.9158
554.4863
785.5326
788.1183
816.2499
833.2327
859.2821
927.8506
928.2106
943.6659
943.8850
996.7259
1006.1851
1015.9876
1019.3586
1051.6089
1059.4405
1071.0838
1082.5546
1094.3530
1101.3892
1117.6268
1126.1544
1170.1078
1197.0659
1198.3729
1227.8669
1228.5918
1253.9558
1272.5612
1273.9958
1311.0158
1314.3575
1314.3800
1347.5593
1350.2232
1353.1647
1383.1972
1389.7726
1391.2485
1417.3290
1450.3206
1450.3690
1458.0398
1459.5670
1467.4088
1467.4505
1486.7895
1494.6748
2920.3599
2920.8719
2943.5649
2948.3908
2983.6249
2984.2297
2986.9202
3006.1169
3006.3367
3009.5325
3009.5582
3017.0307
3076.1696
3076.2126
3107.7406
3107.7663
3553.9260
3553.9358
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0000
-0.3767
0.3767
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.5462
-86.7299
-81.7629
9.1648
0.0012
-0.0001
Report data
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