GENERAL INFO

Title: 000263733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4
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: -756.138962344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9970 -0.0782 -3.9915 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2019 -109.2015 -114.4792 0.2007 6.5313 -0.1064

JOB |

Energies

Energy Value Units
SCF Done: -756.138962063 Eh
Zero-point correction 0.178521 Eh
Thermal correction to Energy 0.195251 Eh
Thermal correction to Enthalpy 0.196195 Eh
Thermal correction to Gibbs Free Energy 0.134228 Eh
Sum of electronic and zero-point Energies -755.960441 Eh
Sum of electronic and thermal Energies -755.943711 Eh
Sum of electronic and thermal Enthalpies -755.942767 Eh
Sum of electronic and thermal Free Energies -756.004734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9809 -0.0017 -4.0123 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6549 -109.1991 -114.8144 0.0034 6.1546 0.0007

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