GENERAL INFO

Title: 000243391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O
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: -685.214690231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 -1.5826 0.0002 1.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3617 -81.1959 -99.5427 2.7957 0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -685.214690262 Eh
Zero-point correction 0.199291 Eh
Thermal correction to Energy 0.211225 Eh
Thermal correction to Enthalpy 0.212170 Eh
Thermal correction to Gibbs Free Energy 0.160345 Eh
Sum of electronic and zero-point Energies -685.015399 Eh
Sum of electronic and thermal Energies -685.003465 Eh
Sum of electronic and thermal Enthalpies -685.002521 Eh
Sum of electronic and thermal Free Energies -685.054346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 -1.5826 -0.0002 1.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3717 -81.2637 -99.5427 -2.7672 0.0001 0.0020

Report data Creative Commons License
This HTML file Creative Commons License