GENERAL INFO

Title: 000254842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2
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: -418.585628033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0774 1.1306 0.0015 6.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0149 -47.8153 -62.7204 -4.7512 0.0010 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -418.585621735 Eh
Zero-point correction 0.140934 Eh
Thermal correction to Energy 0.150257 Eh
Thermal correction to Enthalpy 0.151201 Eh
Thermal correction to Gibbs Free Energy 0.107133 Eh
Sum of electronic and zero-point Energies -418.444688 Eh
Sum of electronic and thermal Energies -418.435364 Eh
Sum of electronic and thermal Enthalpies -418.434420 Eh
Sum of electronic and thermal Free Energies -418.478489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1246 -0.8379 0.0015 6.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7415 -48.4347 -62.7204 -4.9567 -0.0017 -0.0029

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