GENERAL INFO

Title: 000146468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78661
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: -572.042460406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4187 3.3938 -0.0859 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6075 -62.6671 -90.0185 5.9240 -0.3571 -0.4980

JOB |

Energies

Energy Value Units
SCF Done: -572.042451803 Eh
Zero-point correction 0.189366 Eh
Thermal correction to Energy 0.199703 Eh
Thermal correction to Enthalpy 0.200647 Eh
Thermal correction to Gibbs Free Energy 0.153936 Eh
Sum of electronic and zero-point Energies -571.853086 Eh
Sum of electronic and thermal Energies -571.842749 Eh
Sum of electronic and thermal Enthalpies -571.841805 Eh
Sum of electronic and thermal Free Energies -571.888515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5161 -3.3522 0.0408 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3896 -63.3120 -90.0300 -5.8754 0.1110 -0.1256

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