GENERAL INFO

Title: 000144521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -608.792963548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2840 -6.4309 -0.7671 6.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6205 -91.7272 -81.0610 3.0336 4.8988 -6.8612

JOB |

Energies

Energy Value Units
SCF Done: -608.792963905 Eh
Zero-point correction 0.170391 Eh
Thermal correction to Energy 0.181565 Eh
Thermal correction to Enthalpy 0.182509 Eh
Thermal correction to Gibbs Free Energy 0.132845 Eh
Sum of electronic and zero-point Energies -608.622572 Eh
Sum of electronic and thermal Energies -608.611399 Eh
Sum of electronic and thermal Enthalpies -608.610455 Eh
Sum of electronic and thermal Free Energies -608.660119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4694 -6.3572 0.8068 6.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3600 -92.1905 -81.5039 -3.1539 5.3888 7.3560

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