GENERAL INFO

Title: 000018092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15748
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: -646.870364456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5830 -1.0856 0.0675 7.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9919 -90.2827 -96.1280 -1.7569 1.0289 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -646.870357902 Eh
Zero-point correction 0.174806 Eh
Thermal correction to Energy 0.187668 Eh
Thermal correction to Enthalpy 0.188612 Eh
Thermal correction to Gibbs Free Energy 0.133213 Eh
Sum of electronic and zero-point Energies -646.695552 Eh
Sum of electronic and thermal Energies -646.682690 Eh
Sum of electronic and thermal Enthalpies -646.681746 Eh
Sum of electronic and thermal Free Energies -646.737145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6477 0.4444 -0.0393 7.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3514 -90.3146 -96.1924 2.6696 -0.1257 -0.3875

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