GENERAL INFO

Title: 000266827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2
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: -646.886261096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0018 3.7726 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5622 -109.3401 -96.5616 3.9814 -0.0078 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -646.886245481 Eh
Zero-point correction 0.174801 Eh
Thermal correction to Energy 0.187590 Eh
Thermal correction to Enthalpy 0.188534 Eh
Thermal correction to Gibbs Free Energy 0.134877 Eh
Sum of electronic and zero-point Energies -646.711445 Eh
Sum of electronic and thermal Energies -646.698656 Eh
Sum of electronic and thermal Enthalpies -646.697712 Eh
Sum of electronic and thermal Free Energies -646.751369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.7726 3.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1746 -108.7274 -97.5707 -6.5012 0.0000 0.0001

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