GENERAL INFO

Title: 000270302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173202
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: -610.083957839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3091 -0.4725 0.0001 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0813 -74.9556 -94.3024 -3.0268 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -610.083957504 Eh
Zero-point correction 0.195645 Eh
Thermal correction to Energy 0.206491 Eh
Thermal correction to Enthalpy 0.207436 Eh
Thermal correction to Gibbs Free Energy 0.158414 Eh
Sum of electronic and zero-point Energies -609.888313 Eh
Sum of electronic and thermal Energies -609.877466 Eh
Sum of electronic and thermal Enthalpies -609.876522 Eh
Sum of electronic and thermal Free Energies -609.925543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3093 0.4711 0.0001 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1267 -74.9600 -94.3024 -3.0167 -0.0004 0.0002

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