GENERAL INFO

Title: 000136076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -493.422402154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.9176 -0.0004 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9815 -70.9243 -71.9253 -0.0003 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -493.422402155 Eh
Zero-point correction 0.131818 Eh
Thermal correction to Energy 0.139806 Eh
Thermal correction to Enthalpy 0.140751 Eh
Thermal correction to Gibbs Free Energy 0.098674 Eh
Sum of electronic and zero-point Energies -493.290585 Eh
Sum of electronic and thermal Energies -493.282596 Eh
Sum of electronic and thermal Enthalpies -493.281652 Eh
Sum of electronic and thermal Free Energies -493.323728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9176 0.0004 4.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9815 -71.0876 -71.9253 0.0000 -0.0001 0.0001

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