GENERAL INFO

Title: 000242567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2
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: -456.640808605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 0.0732 -0.0126 1.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3631 -66.9592 -66.7995 -2.3652 0.2254 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -456.640822272 Eh
Zero-point correction 0.147884 Eh
Thermal correction to Energy 0.156376 Eh
Thermal correction to Enthalpy 0.157320 Eh
Thermal correction to Gibbs Free Energy 0.114416 Eh
Sum of electronic and zero-point Energies -456.492938 Eh
Sum of electronic and thermal Energies -456.484447 Eh
Sum of electronic and thermal Enthalpies -456.483502 Eh
Sum of electronic and thermal Free Energies -456.526406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6066 0.1078 0.0009 1.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6946 -66.8457 -66.8014 -2.7643 0.0017 0.0017

Report data Creative Commons License
This HTML file Creative Commons License