GENERAL INFO
Title:
000116427
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89842
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 O 4
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:
-688.265136399
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3620
0.0758
-2.2496
5.8153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5060
-75.4181
-74.6213
1.2245
-1.7186
1.8563
JOB
|
Energies
Energy
Value
Units
SCF Done:
-688.265126886
Eh
Zero-point correction
0.202499
Eh
Thermal correction to Energy
0.216715
Eh
Thermal correction to Enthalpy
0.217659
Eh
Thermal correction to Gibbs Free Energy
0.160433
Eh
Sum of electronic and zero-point Energies
-688.062627
Eh
Sum of electronic and thermal Energies
-688.048412
Eh
Sum of electronic and thermal Enthalpies
-688.047468
Eh
Sum of electronic and thermal Free Energies
-688.104694
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.5530
41.0302
85.1826
96.5181
106.3721
143.7013
183.6180
199.9861
209.1649
227.7308
256.7208
310.2652
320.0927
335.5649
405.1179
423.3412
434.9384
467.9460
508.5298
538.3673
613.1799
635.7397
726.0917
744.3163
822.8653
836.4907
847.7227
855.8182
906.9107
953.9670
974.2179
982.5084
986.8111
999.3224
1001.5434
1028.4532
1047.7083
1102.0970
1115.6597
1140.9435
1175.0535
1215.2078
1225.5076
1231.0236
1233.7187
1298.6343
1305.2505
1315.1481
1339.5687
1362.0289
1369.1403
1402.0687
1407.6468
1432.1750
1462.5110
1473.9884
1494.6872
1564.4510
1606.5330
1620.5871
2858.7197
2965.4181
2993.2357
3004.5063
3031.3413
3095.9896
3119.2029
3146.1950
3164.4317
3169.2153
3566.7024
3588.9835
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4362
2.0044
0.5022
5.8157
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4732
-73.7446
-76.2192
0.5879
1.3909
-1.5170
Report data
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