GENERAL INFO

Title: 000015321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -646.891982261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0025 -0.0008 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7526 -77.0136 -94.2114 -0.0348 -0.0197 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -646.891982261 Eh
Zero-point correction 0.175087 Eh
Thermal correction to Energy 0.187860 Eh
Thermal correction to Enthalpy 0.188804 Eh
Thermal correction to Gibbs Free Energy 0.134841 Eh
Sum of electronic and zero-point Energies -646.716895 Eh
Sum of electronic and thermal Energies -646.704122 Eh
Sum of electronic and thermal Enthalpies -646.703178 Eh
Sum of electronic and thermal Free Energies -646.757141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0025 0.0008 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7526 -77.0135 -94.2114 0.0281 -0.0197 0.0000

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