GENERAL INFO

Title: 000291050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182210
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: -817.806669545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9266 3.6550 1.5308 4.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4605 -118.6508 -106.7574 -4.9313 -2.5696 -5.0649

JOB |

Energies

Energy Value Units
SCF Done: -817.806684169 Eh
Zero-point correction 0.247257 Eh
Thermal correction to Energy 0.263834 Eh
Thermal correction to Enthalpy 0.264778 Eh
Thermal correction to Gibbs Free Energy 0.200678 Eh
Sum of electronic and zero-point Energies -817.559427 Eh
Sum of electronic and thermal Energies -817.542850 Eh
Sum of electronic and thermal Enthalpies -817.541906 Eh
Sum of electronic and thermal Free Energies -817.606006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3461 2.6686 -2.6062 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5458 -110.9065 -115.7251 -3.9031 -2.9065 9.0532

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