GENERAL INFO

Title: 000280685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2
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: -610.012160895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4638 2.3965 -1.9754 8.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3808 -87.9404 -89.5776 2.9921 -3.9735 0.7159

JOB |

Energies

Energy Value Units
SCF Done: -610.012145652 Eh
Zero-point correction 0.191506 Eh
Thermal correction to Energy 0.204311 Eh
Thermal correction to Enthalpy 0.205255 Eh
Thermal correction to Gibbs Free Energy 0.151352 Eh
Sum of electronic and zero-point Energies -609.820640 Eh
Sum of electronic and thermal Energies -609.807835 Eh
Sum of electronic and thermal Enthalpies -609.806891 Eh
Sum of electronic and thermal Free Energies -609.860794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6127 -2.7160 -0.1335 8.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0538 -87.9236 -88.3983 3.4943 -0.1611 -0.2078

Report data Creative Commons License
This HTML file Creative Commons License