GENERAL INFO
Title:
000109382
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85350
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 16 O 3
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:
-539.426784381
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9084
2.3624
0.5140
3.0801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.8056
-73.5929
-70.1464
-5.3568
-3.7070
-0.5741
JOB
|
Energies
Energy
Value
Units
SCF Done:
-539.426841483
Eh
Zero-point correction
0.231819
Eh
Thermal correction to Energy
0.245396
Eh
Thermal correction to Enthalpy
0.246340
Eh
Thermal correction to Gibbs Free Energy
0.190411
Eh
Sum of electronic and zero-point Energies
-539.195022
Eh
Sum of electronic and thermal Energies
-539.181445
Eh
Sum of electronic and thermal Enthalpies
-539.180501
Eh
Sum of electronic and thermal Free Energies
-539.236430
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.9790
52.0288
59.8022
86.4059
117.4196
128.8963
133.4765
183.7424
190.0441
230.2534
269.0215
300.3213
331.2181
360.2171
414.0458
438.8634
496.4928
531.3270
706.3002
726.2932
747.0485
809.1235
853.9695
864.4660
892.3027
941.4722
959.5583
1000.1221
1002.4476
1038.1445
1045.2670
1071.2466
1086.7143
1096.1458
1121.9793
1134.8227
1198.7554
1220.1219
1245.2769
1251.8751
1288.5077
1292.4161
1295.2689
1304.0362
1328.9858
1342.2326
1351.7009
1358.0420
1364.2117
1390.1983
1392.1705
1445.2098
1462.9469
1465.0834
1471.8765
1477.6919
1481.0923
1488.7234
1609.3008
2954.9607
2958.6006
2967.3698
2971.7694
2973.5009
2992.4622
3007.2409
3009.4865
3027.9936
3033.5841
3052.8625
3062.8911
3069.9554
3072.7578
3113.3961
3508.2496
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1126
-2.2255
0.2652
3.0800
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.1652
-71.9191
-70.1646
6.3668
1.6995
0.7260
Report data
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