GENERAL INFO

Title: 000128836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -572.043844800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0195 -1.2181 -0.0001 1.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6870 -71.5421 -86.9542 8.1689 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -572.043853844 Eh
Zero-point correction 0.189847 Eh
Thermal correction to Energy 0.200235 Eh
Thermal correction to Enthalpy 0.201179 Eh
Thermal correction to Gibbs Free Energy 0.154187 Eh
Sum of electronic and zero-point Energies -571.854007 Eh
Sum of electronic and thermal Energies -571.843619 Eh
Sum of electronic and thermal Enthalpies -571.842675 Eh
Sum of electronic and thermal Free Energies -571.889667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 1.2413 0.0001 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2693 -72.0354 -86.9540 -8.2313 -0.0002 0.0009

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