GENERAL INFO

Title: 000067473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -570.826243725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3536 0.0385 0.0000 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3462 -74.4144 -85.0173 -8.7103 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.826246590 Eh
Zero-point correction 0.167359 Eh
Thermal correction to Energy 0.176699 Eh
Thermal correction to Enthalpy 0.177643 Eh
Thermal correction to Gibbs Free Energy 0.132586 Eh
Sum of electronic and zero-point Energies -570.658888 Eh
Sum of electronic and thermal Energies -570.649548 Eh
Sum of electronic and thermal Enthalpies -570.648604 Eh
Sum of electronic and thermal Free Energies -570.693661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3531 -0.0606 0.0000 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2209 -74.5786 -85.0173 -8.6607 0.0000 -0.0001

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