GENERAL INFO

Title: 000138144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -418.551595729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6255 0.5291 1.2310 1.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6699 -59.7199 -54.5757 5.1920 3.7166 3.5539

JOB |

Energies

Energy Value Units
SCF Done: -418.551586980 Eh
Zero-point correction 0.139624 Eh
Thermal correction to Energy 0.148778 Eh
Thermal correction to Enthalpy 0.149722 Eh
Thermal correction to Gibbs Free Energy 0.103265 Eh
Sum of electronic and zero-point Energies -418.411963 Eh
Sum of electronic and thermal Energies -418.402809 Eh
Sum of electronic and thermal Enthalpies -418.401865 Eh
Sum of electronic and thermal Free Energies -418.448322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 1.3003 -0.0302 1.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1169 -53.5275 -62.2361 5.0179 -0.0338 0.0130

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