GENERAL INFO

Title: 000256781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O
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: -909.918028526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2882 -0.5285 -2.1318 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3628 -125.5627 -116.9011 3.5931 5.4564 -1.5608

JOB |

Energies

Energy Value Units
SCF Done: -909.918011039 Eh
Zero-point correction 0.247118 Eh
Thermal correction to Energy 0.263794 Eh
Thermal correction to Enthalpy 0.264739 Eh
Thermal correction to Gibbs Free Energy 0.200242 Eh
Sum of electronic and zero-point Energies -909.670893 Eh
Sum of electronic and thermal Energies -909.654217 Eh
Sum of electronic and thermal Enthalpies -909.653272 Eh
Sum of electronic and thermal Free Energies -909.717769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4395 -1.9451 -0.1483 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9807 -116.2383 -124.7941 -5.7347 -2.9339 -1.8969

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