GENERAL INFO
Title:
000058297
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35430
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 N 3
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:
-628.477227258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8225
3.8933
-1.6523
6.4144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.1478
-87.7545
-90.9308
-1.3306
2.7341
-2.1310
JOB
|
Energies
Energy
Value
Units
SCF Done:
-628.477243465
Eh
Zero-point correction
0.225208
Eh
Thermal correction to Energy
0.238804
Eh
Thermal correction to Enthalpy
0.239748
Eh
Thermal correction to Gibbs Free Energy
0.184157
Eh
Sum of electronic and zero-point Energies
-628.252036
Eh
Sum of electronic and thermal Energies
-628.238440
Eh
Sum of electronic and thermal Enthalpies
-628.237496
Eh
Sum of electronic and thermal Free Energies
-628.293087
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.1982
53.4779
67.1194
97.6832
130.9287
145.3347
184.3713
212.2444
229.6581
285.1912
315.2880
353.9453
397.2877
417.6875
424.8295
478.5602
492.5477
518.5070
550.3051
576.8541
610.7391
661.4169
739.3671
760.7314
764.4936
794.8146
856.1981
867.5388
895.9124
899.8254
929.2533
953.4861
963.5552
974.0038
989.7367
1017.0667
1057.9588
1084.7521
1095.3900
1113.6245
1143.5067
1157.9447
1179.2319
1200.7215
1239.9971
1245.8338
1265.1055
1343.3823
1361.8079
1375.5408
1379.4682
1404.7618
1416.0857
1430.4716
1441.2651
1457.6364
1458.8869
1475.0339
1481.7042
1486.2121
1507.6556
1554.3821
1579.7451
1618.9517
1644.3236
2956.9821
2965.9881
2987.0584
3028.8242
3041.4717
3089.3175
3113.8018
3114.3972
3118.4777
3128.3987
3133.5886
3150.7024
3168.1428
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9877
-4.0123
-0.4086
6.4143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0343
-87.0710
-91.8981
-0.0845
-1.8999
0.6386
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