GENERAL INFO

Title: 000252356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154338
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: -725.388432876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -6.4106 -0.0100 6.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3154 -108.3754 -105.5891 0.0139 -8.6820 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -725.388420480 Eh
Zero-point correction 0.229946 Eh
Thermal correction to Energy 0.245802 Eh
Thermal correction to Enthalpy 0.246746 Eh
Thermal correction to Gibbs Free Energy 0.183019 Eh
Sum of electronic and zero-point Energies -725.158474 Eh
Sum of electronic and thermal Energies -725.142619 Eh
Sum of electronic and thermal Enthalpies -725.141674 Eh
Sum of electronic and thermal Free Energies -725.205401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4105 0.0038 6.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8424 -104.9494 -107.0605 -0.0058 10.8830 -0.0101

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