GENERAL INFO
Title:
000110237
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89070
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 10 N 2
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:
-495.923078119
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8539
-0.0044
0.0037
0.8539
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-59.7249
-58.5034
-75.9918
-5.1169
0.2122
-0.4372
JOB
|
Energies
Energy
Value
Units
SCF Done:
-495.923071771
Eh
Zero-point correction
0.177115
Eh
Thermal correction to Energy
0.187083
Eh
Thermal correction to Enthalpy
0.188027
Eh
Thermal correction to Gibbs Free Energy
0.142103
Eh
Sum of electronic and zero-point Energies
-495.745957
Eh
Sum of electronic and thermal Energies
-495.735989
Eh
Sum of electronic and thermal Enthalpies
-495.735044
Eh
Sum of electronic and thermal Free Energies
-495.780969
Eh
IR spectrum
Selected frequency:
.... select ....
Base
85.1315
119.6800
161.5965
205.0719
260.2934
282.3810
299.0791
387.2752
433.7163
442.1535
464.4861
517.1888
535.0627
561.6233
603.4929
622.9785
637.2284
663.0433
739.5833
791.5584
807.5944
859.7102
863.3987
876.0949
930.9599
959.9774
984.3184
995.4573
1035.7617
1047.5449
1057.9373
1108.5046
1160.6443
1175.6392
1225.2579
1249.5378
1322.2118
1350.8856
1391.2616
1396.8575
1416.7974
1447.3760
1452.4114
1469.1809
1481.1695
1506.1163
1566.4854
1584.5718
1600.9569
1632.9289
2973.9228
3050.4739
3086.2466
3114.0669
3122.8891
3128.0804
3130.3553
3164.3968
3512.2797
3691.4206
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8525
0.0489
0.0012
0.8539
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.3809
-57.9664
-76.0035
5.0031
0.0009
0.0024
Report data
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