GENERAL INFO

Title: 000289835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183078
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: -646.956403474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5286 -94.4082 -95.9512 10.0728 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -646.956396755 Eh
Zero-point correction 0.179988 Eh
Thermal correction to Energy 0.189964 Eh
Thermal correction to Enthalpy 0.190908 Eh
Thermal correction to Gibbs Free Energy 0.144648 Eh
Sum of electronic and zero-point Energies -646.776409 Eh
Sum of electronic and thermal Energies -646.766433 Eh
Sum of electronic and thermal Enthalpies -646.765489 Eh
Sum of electronic and thermal Free Energies -646.811749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3108 -94.6261 -95.9512 9.8199 -0.0002 -0.0001

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