GENERAL INFO

Title: 000036822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -419.778535658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 -0.0001 -0.0001 1.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7558 -65.4859 -59.4819 0.0000 0.0003 -0.2156

JOB |

Energies

Energy Value Units
SCF Done: -419.778532272 Eh
Zero-point correction 0.166274 Eh
Thermal correction to Energy 0.174164 Eh
Thermal correction to Enthalpy 0.175109 Eh
Thermal correction to Gibbs Free Energy 0.133538 Eh
Sum of electronic and zero-point Energies -419.612258 Eh
Sum of electronic and thermal Energies -419.604368 Eh
Sum of electronic and thermal Enthalpies -419.603424 Eh
Sum of electronic and thermal Free Energies -419.644994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 0.0001 0.0000 1.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0201 -65.4898 -59.4781 0.0000 0.0004 -0.1551

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