GENERAL INFO

Title: 000139383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4
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: -910.872268175 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
-102.1021 -110.6110 -134.8756 7.4798 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -910.872266895 Eh
Zero-point correction 0.256802 Eh
Thermal correction to Energy 0.272104 Eh
Thermal correction to Enthalpy 0.273048 Eh
Thermal correction to Gibbs Free Energy 0.214257 Eh
Sum of electronic and zero-point Energies -910.615465 Eh
Sum of electronic and thermal Energies -910.600163 Eh
Sum of electronic and thermal Enthalpies -910.599219 Eh
Sum of electronic and thermal Free Energies -910.658010 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
-102.0546 -110.6587 -134.8756 -7.4525 -0.0001 0.0000

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