GENERAL INFO

Title: 000267331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2
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: -648.130903118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8207 -1.7912 0.0878 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4985 -85.3188 -97.3666 -19.0569 2.4638 -3.5605

JOB |

Energies

Energy Value Units
SCF Done: -648.130895552 Eh
Zero-point correction 0.199902 Eh
Thermal correction to Energy 0.212210 Eh
Thermal correction to Enthalpy 0.213154 Eh
Thermal correction to Gibbs Free Energy 0.160528 Eh
Sum of electronic and zero-point Energies -647.930993 Eh
Sum of electronic and thermal Energies -647.918686 Eh
Sum of electronic and thermal Enthalpies -647.917742 Eh
Sum of electronic and thermal Free Energies -647.970368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9503 1.6515 0.0063 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2387 -81.5832 -98.0655 -18.0736 0.0090 -0.0070

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