GENERAL INFO
Title:
000289600
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183277
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H12O4
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:
-650.242593262
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3641
-5.4996
2.2198
6.0856
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.0539
-86.5341
-77.0781
6.6553
-1.8854
6.4682
JOB
|
Energies
Energy
Value
Units
SCF Done:
-650.242566368
Eh
Zero-point correction
0.195427
Eh
Thermal correction to Energy
0.209354
Eh
Thermal correction to Enthalpy
0.210298
Eh
Thermal correction to Gibbs Free Energy
0.154147
Eh
Sum of electronic and zero-point Energies
-650.047139
Eh
Sum of electronic and thermal Energies
-650.033212
Eh
Sum of electronic and thermal Enthalpies
-650.032268
Eh
Sum of electronic and thermal Free Energies
-650.088420
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.6796
58.1128
77.4765
86.3359
106.3317
133.3314
188.7735
216.2576
226.2066
239.6541
257.0582
275.1902
313.0892
336.2265
356.3088
406.1792
499.8315
529.0282
563.3105
629.3973
651.2534
670.1303
702.6515
743.5021
809.1331
853.7034
867.2053
897.1871
910.6913
942.7050
956.0940
988.4043
1012.3179
1023.7345
1083.8869
1108.7989
1113.2984
1140.0526
1148.5858
1197.4515
1218.0057
1234.4076
1289.6353
1330.8560
1383.5991
1402.7622
1422.7423
1437.8920
1450.6278
1462.4429
1464.6787
1467.5881
1480.7442
1485.7832
1636.3214
1669.7206
1755.7511
2982.2658
2986.2518
2999.2345
3010.1826
3079.8330
3082.4258
3088.1354
3092.4027
3097.3392
3097.7509
3143.3980
3172.3474
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2308
-5.9395
-0.4951
6.0859
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.3084
-89.2954
-73.9615
-7.5326
-0.9106
-0.8050
Report data
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