GENERAL INFO

Title: 000146467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78662
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: -572.048517891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -0.2005 0.0031 0.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2075 -59.0447 -90.0775 -4.6018 0.1381 -0.4536

JOB |

Energies

Energy Value Units
SCF Done: -572.048511123 Eh
Zero-point correction 0.190311 Eh
Thermal correction to Energy 0.200939 Eh
Thermal correction to Enthalpy 0.201884 Eh
Thermal correction to Gibbs Free Energy 0.154612 Eh
Sum of electronic and zero-point Energies -571.858200 Eh
Sum of electronic and thermal Energies -571.847572 Eh
Sum of electronic and thermal Enthalpies -571.846628 Eh
Sum of electronic and thermal Free Energies -571.893899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1006 0.1987 0.0002 0.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0436 -59.2208 -90.0841 4.8612 0.0029 0.0045

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