GENERAL INFO

Title: 000292642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4
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: -834.806737657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -1.9004 0.0016 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3953 -98.0638 -124.1018 6.2202 -0.0016 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -834.806726697 Eh
Zero-point correction 0.246043 Eh
Thermal correction to Energy 0.260565 Eh
Thermal correction to Enthalpy 0.261510 Eh
Thermal correction to Gibbs Free Energy 0.204373 Eh
Sum of electronic and zero-point Energies -834.560684 Eh
Sum of electronic and thermal Energies -834.546161 Eh
Sum of electronic and thermal Enthalpies -834.545217 Eh
Sum of electronic and thermal Free Energies -834.602353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8047 1.9110 0.0016 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1811 -98.3904 -124.1015 6.1416 0.0015 0.0026

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