GENERAL INFO

Title: 000009205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1
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: -516.734612714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 -2.7914 0.0000 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3250 -69.1532 -79.8032 2.6272 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -516.734613844 Eh
Zero-point correction 0.173113 Eh
Thermal correction to Energy 0.182067 Eh
Thermal correction to Enthalpy 0.183011 Eh
Thermal correction to Gibbs Free Energy 0.138939 Eh
Sum of electronic and zero-point Energies -516.561500 Eh
Sum of electronic and thermal Energies -516.552547 Eh
Sum of electronic and thermal Enthalpies -516.551602 Eh
Sum of electronic and thermal Free Energies -516.595675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2838 2.7909 0.0000 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3166 -69.2649 -79.8032 2.5995 0.0001 0.0001

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