GENERAL INFO

Title: 000220958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.420105191 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
-80.7358 -94.7310 -111.6775 5.4020 -0.0674 -0.7704

JOB |

Energies

Energy Value Units
SCF Done: -725.420109073 Eh
Zero-point correction 0.233714 Eh
Thermal correction to Energy 0.246628 Eh
Thermal correction to Enthalpy 0.247572 Eh
Thermal correction to Gibbs Free Energy 0.192244 Eh
Sum of electronic and zero-point Energies -725.186395 Eh
Sum of electronic and thermal Energies -725.173481 Eh
Sum of electronic and thermal Enthalpies -725.172537 Eh
Sum of electronic and thermal Free Energies -725.227865 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
-80.6876 -94.7442 -111.7126 5.3376 -0.0568 0.1108

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