GENERAL INFO
Title:
000141379
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/73399
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 11 N 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:
-441.815527606
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8456
1.3073
-0.0339
2.2619
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.1690
-58.6238
-70.6849
3.2809
-0.0310
-0.3706
JOB
|
Energies
Energy
Value
Units
SCF Done:
-441.815549069
Eh
Zero-point correction
0.181820
Eh
Thermal correction to Energy
0.191774
Eh
Thermal correction to Enthalpy
0.192718
Eh
Thermal correction to Gibbs Free Energy
0.146306
Eh
Sum of electronic and zero-point Energies
-441.633730
Eh
Sum of electronic and thermal Energies
-441.623775
Eh
Sum of electronic and thermal Enthalpies
-441.622831
Eh
Sum of electronic and thermal Free Energies
-441.669243
Eh
IR spectrum
Selected frequency:
.... select ....
Base
68.0474
77.6154
105.8706
183.9227
215.7186
227.1391
319.1331
338.4446
425.4494
459.5372
470.0989
579.1277
591.8140
609.3587
655.0707
730.6015
756.6321
774.0961
795.0170
796.9311
846.9617
888.9900
927.6398
935.0783
995.9448
1004.8026
1046.9975
1082.6929
1096.1303
1118.1896
1149.7369
1160.8791
1236.2322
1249.4475
1304.1163
1350.4656
1363.7800
1396.9992
1400.2778
1431.2051
1457.1720
1466.0392
1471.4684
1476.6933
1493.2101
1496.2690
1518.7248
1582.8683
1634.7400
2970.1710
2973.8386
3045.9045
3049.2394
3078.5678
3103.9781
3117.2735
3125.5592
3144.5207
3205.3415
3231.7672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9047
-1.2201
0.0013
2.2620
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.8848
-58.9888
-70.6967
2.8965
0.0010
0.0010
Report data
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