GENERAL INFO
Title:
000289526
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183338
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C8H12O3
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:
-537.038862708
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1770
-0.3623
1.9043
2.9149
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.7940
-64.9512
-67.2952
10.4203
5.3014
-0.6188
JOB
|
Energies
Energy
Value
Units
SCF Done:
-537.038876915
Eh
Zero-point correction
0.189486
Eh
Thermal correction to Energy
0.200219
Eh
Thermal correction to Enthalpy
0.201163
Eh
Thermal correction to Gibbs Free Energy
0.153058
Eh
Sum of electronic and zero-point Energies
-536.849391
Eh
Sum of electronic and thermal Energies
-536.838658
Eh
Sum of electronic and thermal Enthalpies
-536.837714
Eh
Sum of electronic and thermal Free Energies
-536.885819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
55.5720
61.1692
133.1756
199.7098
230.2182
248.3431
272.7040
301.8893
332.0005
392.5882
395.8959
444.8669
495.7589
520.1885
576.8666
605.1320
630.8990
698.6553
719.0976
796.8543
851.2780
876.1086
890.4987
933.8278
952.7191
965.0593
1015.7248
1049.9002
1060.3503
1083.2325
1104.9507
1140.4133
1152.3899
1170.2187
1210.7592
1245.3570
1256.6944
1296.8076
1303.7989
1322.6860
1338.1625
1354.5516
1356.7591
1382.0563
1398.4357
1452.7453
1459.7876
1474.7693
1480.3706
1616.1475
1659.1097
2935.9158
2959.4294
2968.3897
2977.3233
3004.7191
3020.8110
3032.2990
3061.4519
3065.2042
3104.3155
3523.4198
3554.0219
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1305
-0.2960
1.9673
2.9150
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.8602
-65.3826
-67.1688
10.7162
4.6471
-0.5366
Report data
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