GENERAL INFO

Title: 000115267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93886
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: -571.940863431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2908 -67.8820 -87.4950 -17.6920 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -571.940865306 Eh
Zero-point correction 0.186511 Eh
Thermal correction to Energy 0.197739 Eh
Thermal correction to Enthalpy 0.198684 Eh
Thermal correction to Gibbs Free Energy 0.148675 Eh
Sum of electronic and zero-point Energies -571.754354 Eh
Sum of electronic and thermal Energies -571.743126 Eh
Sum of electronic and thermal Enthalpies -571.742182 Eh
Sum of electronic and thermal Free Energies -571.792190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8749 -68.2981 -87.4950 -18.1219 0.0002 -0.0003

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