GENERAL INFO

Title: 000262952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168025
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: -648.115151368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6894 -3.6574 0.0014 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6587 -92.5654 -88.7709 2.0903 -0.0102 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -648.115146602 Eh
Zero-point correction 0.200069 Eh
Thermal correction to Energy 0.210895 Eh
Thermal correction to Enthalpy 0.211839 Eh
Thermal correction to Gibbs Free Energy 0.162781 Eh
Sum of electronic and zero-point Energies -647.915077 Eh
Sum of electronic and thermal Energies -647.904251 Eh
Sum of electronic and thermal Enthalpies -647.903307 Eh
Sum of electronic and thermal Free Energies -647.952365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 -3.6431 -0.0027 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7625 -92.5999 -88.7713 2.3202 -0.0063 -0.0188

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