GENERAL INFO
Title:
000067068
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38905
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 N 2 O 1
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:
-534.195914897
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7723
3.6175
-0.9331
4.1349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.1543
-69.6690
-74.9059
10.3049
-3.6799
4.4607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-534.195922857
Eh
Zero-point correction
0.195761
Eh
Thermal correction to Energy
0.207953
Eh
Thermal correction to Enthalpy
0.208898
Eh
Thermal correction to Gibbs Free Energy
0.157585
Eh
Sum of electronic and zero-point Energies
-534.000162
Eh
Sum of electronic and thermal Energies
-533.987969
Eh
Sum of electronic and thermal Enthalpies
-533.987025
Eh
Sum of electronic and thermal Free Energies
-534.038338
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.2653
69.2786
97.2606
162.8604
180.3534
206.1172
222.1191
300.5739
326.0631
330.2106
352.3079
369.1294
406.1194
411.0151
421.4535
507.3087
520.8126
577.6892
582.8604
639.3379
660.5176
720.8814
798.6066
817.3349
819.0466
861.8145
922.7021
940.8194
989.6129
999.4019
1017.7344
1026.6165
1100.5147
1115.7219
1120.7317
1146.7550
1196.1865
1245.9201
1307.9738
1320.8608
1350.0874
1375.3789
1384.6524
1439.1822
1441.1820
1451.3003
1470.7345
1488.2471
1495.8529
1517.2891
1578.9192
1594.1344
1633.8402
1646.5968
2967.0451
2984.2728
3068.7604
3071.7158
3116.0485
3119.0870
3123.3378
3128.6428
3149.7778
3203.0631
3569.4052
3709.8149
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6737
3.6348
1.0412
4.1349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.3515
-70.0255
-75.2753
-9.4005
-3.4751
-4.6662
Report data
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