GENERAL INFO

Title: 000237059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.836757527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7822 1.1486 -0.0304 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2863 -104.9202 -116.9960 0.2115 0.2916 -0.3781

JOB |

Energies

Energy Value Units
SCF Done: -817.836751535 Eh
Zero-point correction 0.249929 Eh
Thermal correction to Energy 0.265395 Eh
Thermal correction to Enthalpy 0.266339 Eh
Thermal correction to Gibbs Free Energy 0.205967 Eh
Sum of electronic and zero-point Energies -817.586823 Eh
Sum of electronic and thermal Energies -817.571357 Eh
Sum of electronic and thermal Enthalpies -817.570413 Eh
Sum of electronic and thermal Free Energies -817.630785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7605 1.2005 0.0048 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8041 -104.7796 -117.0088 -0.8081 -0.0319 0.0303

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