GENERAL INFO
Title:
000114827
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 N 1 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:
-666.276264237
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7045
-0.8216
1.1865
3.0654
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.4473
-77.4615
-75.9752
-1.3196
5.4334
0.0859
JOB
|
Energies
Energy
Value
Units
SCF Done:
-666.276269243
Eh
Zero-point correction
0.186670
Eh
Thermal correction to Energy
0.199330
Eh
Thermal correction to Enthalpy
0.200274
Eh
Thermal correction to Gibbs Free Energy
0.147053
Eh
Sum of electronic and zero-point Energies
-666.089599
Eh
Sum of electronic and thermal Energies
-666.076940
Eh
Sum of electronic and thermal Enthalpies
-666.075995
Eh
Sum of electronic and thermal Free Energies
-666.129216
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.4343
56.6237
76.7675
118.9245
145.4270
188.3201
219.0082
254.5600
280.7128
298.1254
346.5732
359.5790
386.3295
448.3668
516.7976
583.8753
591.1645
592.8157
606.0707
632.4370
640.0445
695.6759
718.1635
780.6413
823.0209
851.3979
864.6165
888.4616
934.9575
937.2165
991.9711
1002.2939
1011.7298
1034.1625
1058.0335
1065.9727
1078.0355
1101.9085
1109.6399
1181.5297
1187.6858
1193.8018
1227.8806
1271.0125
1277.9624
1296.5582
1302.1936
1329.5993
1334.7213
1421.1290
1458.4292
1472.2753
1633.8362
1649.5600
1650.2895
3009.5149
3021.7473
3068.0280
3093.1867
3154.0770
3166.8791
3169.9615
3443.4632
3509.8226
3515.4358
3576.3671
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6943
0.7965
-1.2264
3.0655
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.6309
-77.4090
-76.1057
1.1927
-5.4629
0.0923
Report data
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