GENERAL INFO
Title:
000124683
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90649
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 N 2 O 5
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:
-952.493824626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2353
-4.0182
2.3191
7.7719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6189
-112.3109
-113.0948
-9.3158
-8.8730
6.8299
JOB
|
Energies
Energy
Value
Units
SCF Done:
-952.493801386
Eh
Zero-point correction
0.295748
Eh
Thermal correction to Energy
0.315672
Eh
Thermal correction to Enthalpy
0.316617
Eh
Thermal correction to Gibbs Free Energy
0.245344
Eh
Sum of electronic and zero-point Energies
-952.198054
Eh
Sum of electronic and thermal Energies
-952.178129
Eh
Sum of electronic and thermal Enthalpies
-952.177185
Eh
Sum of electronic and thermal Free Energies
-952.248458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0860
24.1638
41.8734
52.7507
69.7786
87.6494
110.4276
118.8900
123.6059
140.1771
157.2372
176.5226
196.5932
246.3900
257.5894
276.0747
279.8909
284.2555
303.7219
323.1644
345.5669
380.7417
393.5348
445.6606
463.1787
484.2180
518.8182
523.4533
546.3187
581.3415
635.5950
683.0739
704.2628
717.1133
748.0971
754.3154
798.6036
803.0980
844.5323
863.8501
864.7404
891.3935
914.8876
948.3253
966.0413
984.9796
1004.6700
1010.8154
1024.1300
1037.7305
1047.9514
1063.7433
1073.9867
1092.6200
1110.2245
1134.6590
1138.7281
1155.8492
1173.7544
1182.0071
1207.8525
1234.8201
1248.1253
1264.4768
1274.2959
1291.4827
1296.8530
1308.4703
1327.3623
1333.6009
1355.0426
1360.8196
1374.4976
1385.0213
1401.1316
1402.5009
1424.3330
1444.3098
1450.1575
1463.6450
1464.8526
1467.0202
1473.1718
1486.2556
1517.8641
1592.7055
1655.1603
2930.0261
2985.3153
2985.5462
2995.9680
3021.3130
3026.4788
3036.8577
3063.9007
3069.1701
3082.7817
3090.9863
3093.3594
3101.6353
3111.1739
3119.7623
3168.9418
3517.7056
3565.0819
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3158
3.9216
-2.2666
7.7721
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.9716
-112.2197
-113.6801
9.8425
8.6653
6.8781
Report data
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