GENERAL INFO
Title:
000117410
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89558
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 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:
-763.682077114
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0129
-3.9560
0.2194
3.9621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.3505
-83.2275
-87.3104
-0.1032
-4.1784
0.0215
JOB
|
Energies
Energy
Value
Units
SCF Done:
-763.682079310
Eh
Zero-point correction
0.219891
Eh
Thermal correction to Energy
0.236773
Eh
Thermal correction to Enthalpy
0.237717
Eh
Thermal correction to Gibbs Free Energy
0.173012
Eh
Sum of electronic and zero-point Energies
-763.462189
Eh
Sum of electronic and thermal Energies
-763.445307
Eh
Sum of electronic and thermal Enthalpies
-763.444362
Eh
Sum of electronic and thermal Free Energies
-763.509068
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0757
31.4604
34.2105
66.8613
75.9608
82.3788
96.9983
136.2273
144.7797
178.0200
202.6676
232.8506
252.9796
254.7068
255.7056
312.9155
331.3111
334.7339
345.8322
422.8132
429.7275
465.8312
554.5182
576.5700
678.1324
762.3858
789.9588
798.2642
799.1214
816.9416
818.0483
844.7045
898.3512
971.5409
1011.5348
1020.1984
1031.8659
1048.9831
1114.2844
1114.5127
1135.4859
1135.6196
1161.1520
1187.0240
1213.4057
1249.6042
1250.5478
1251.1511
1260.5007
1312.0870
1355.1148
1356.2538
1371.5860
1387.3137
1401.7450
1402.0142
1463.3845
1463.4179
1473.4491
1473.5703
1485.7937
1485.9550
1627.5537
1628.2098
2997.9108
2997.9910
3017.1544
3017.3079
3037.4405
3048.6289
3078.2468
3078.3091
3094.7995
3095.0182
3111.5094
3111.5888
3468.9712
3472.0166
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0097
3.9621
0.0069
3.9621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.1673
-83.9943
-87.4780
0.0106
3.6124
-0.0400
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