GENERAL INFO
Title:
000230114
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/141085
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H14N4
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:
-721.869501330
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0003
-0.7648
0.0001
0.7648
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.9061
-78.1414
-107.6745
0.0010
1.1612
-0.0009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-721.869501417
Eh
Zero-point correction
0.250458
Eh
Thermal correction to Energy
0.265628
Eh
Thermal correction to Enthalpy
0.266572
Eh
Thermal correction to Gibbs Free Energy
0.209951
Eh
Sum of electronic and zero-point Energies
-721.619044
Eh
Sum of electronic and thermal Energies
-721.603874
Eh
Sum of electronic and thermal Enthalpies
-721.602929
Eh
Sum of electronic and thermal Free Energies
-721.659551
Eh
IR spectrum
Selected frequency:
.... select ....
Base
60.8340
83.3733
133.1121
161.4596
163.0651
188.4843
198.5997
256.7439
271.7068
292.1645
300.9731
319.7039
326.3016
337.3156
396.4549
425.2104
426.0563
430.4425
469.0530
475.0178
475.3963
531.6254
535.2506
545.9461
584.3166
602.6579
604.9472
608.9437
614.7255
694.2096
709.4975
724.2761
729.8081
737.7602
768.0593
786.5211
820.1123
843.5871
851.9365
855.1219
859.8224
950.4749
952.3607
1052.3234
1053.7419
1072.2396
1072.5936
1105.5575
1126.6875
1146.6857
1192.5544
1203.3234
1220.2661
1233.7510
1283.2197
1284.4291
1323.0686
1362.9068
1393.6677
1423.4322
1439.1514
1452.4685
1466.0507
1505.7890
1507.3535
1594.2485
1601.2619
1610.3826
1611.7247
1640.4133
1640.6404
1641.2059
1643.6659
2968.8144
3009.2128
3107.1449
3107.8479
3111.0847
3113.5652
3489.9723
3490.0146
3491.7492
3491.9548
3634.7262
3634.7672
3639.5815
3639.6301
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
-0.7648
0.0000
0.7648
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.9103
-78.1958
-107.6703
-0.0008
1.2374
-0.0003
Report data
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