GENERAL INFO

Title: 000069327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2
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: -494.653323876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.9377 -0.0026 6.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2421 -83.0347 -61.0901 0.0002 -0.0019 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -494.653323876 Eh
Zero-point correction 0.150635 Eh
Thermal correction to Energy 0.159854 Eh
Thermal correction to Enthalpy 0.160798 Eh
Thermal correction to Gibbs Free Energy 0.115340 Eh
Sum of electronic and zero-point Energies -494.502688 Eh
Sum of electronic and thermal Energies -494.493470 Eh
Sum of electronic and thermal Enthalpies -494.492526 Eh
Sum of electronic and thermal Free Energies -494.537984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -6.9377 0.0042 6.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2421 -83.6820 -61.0901 0.0001 0.0026 0.0155

Report data Creative Commons License
This HTML file Creative Commons License