GENERAL INFO
Title:
000092778
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/59752
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 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:
-689.490854701
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8143
-0.7287
-0.0474
1.0938
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.8824
-79.4927
-89.2926
-1.4614
-7.5263
-4.0024
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.490849292
Eh
Zero-point correction
0.222426
Eh
Thermal correction to Energy
0.238216
Eh
Thermal correction to Enthalpy
0.239161
Eh
Thermal correction to Gibbs Free Energy
0.178210
Eh
Sum of electronic and zero-point Energies
-689.268423
Eh
Sum of electronic and thermal Energies
-689.252633
Eh
Sum of electronic and thermal Enthalpies
-689.251689
Eh
Sum of electronic and thermal Free Energies
-689.312639
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3227
46.9462
65.6550
73.8168
94.6465
104.7353
132.2613
160.6524
178.0902
211.9250
221.1261
256.8015
275.3267
307.6562
333.5861
359.2630
386.6785
433.0128
455.0206
483.2806
527.0094
571.9499
589.5375
606.0175
609.9342
646.3581
709.8033
727.8476
765.4343
809.9919
880.5023
928.9640
945.9622
958.6883
965.9953
1000.5459
1011.4827
1021.9049
1032.2876
1044.6358
1066.6820
1083.2329
1121.1663
1157.4606
1179.8326
1222.7658
1251.7153
1291.0787
1300.5998
1345.2381
1379.3134
1390.6134
1403.0756
1408.5817
1423.6326
1459.2679
1462.5681
1470.0602
1472.1313
1482.8492
1490.5971
1613.6434
1643.9285
1659.8039
2979.2353
2983.7096
2994.7842
3064.1357
3071.7871
3072.1380
3089.6687
3100.2442
3105.0901
3108.0003
3129.2600
3159.7500
3513.1888
3524.1967
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8575
0.3969
0.5506
1.0937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.0321
-81.7995
-86.9976
-4.9007
6.3190
5.4455
Report data
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