GENERAL INFO

Title: 000258076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161268
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: -725.414909337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 -0.7133 -0.0120 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4883 -90.6846 -111.7119 14.3835 -0.1235 -0.2250

JOB |

Energies

Energy Value Units
SCF Done: -725.414908558 Eh
Zero-point correction 0.233230 Eh
Thermal correction to Energy 0.247070 Eh
Thermal correction to Enthalpy 0.248014 Eh
Thermal correction to Gibbs Free Energy 0.190731 Eh
Sum of electronic and zero-point Energies -725.181678 Eh
Sum of electronic and thermal Energies -725.167838 Eh
Sum of electronic and thermal Enthalpies -725.166894 Eh
Sum of electronic and thermal Free Energies -725.224178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7833 -0.7193 0.0005 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2995 -90.7508 -111.7137 14.3852 -0.0027 0.0007

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