GENERAL INFO

Title: 000009718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -340.374755088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -0.0002 0.0003 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1690 -30.3862 -45.9528 -0.0009 0.0019 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -340.374755087 Eh
Zero-point correction 0.096997 Eh
Thermal correction to Energy 0.103248 Eh
Thermal correction to Enthalpy 0.104192 Eh
Thermal correction to Gibbs Free Energy 0.066586 Eh
Sum of electronic and zero-point Energies -340.277758 Eh
Sum of electronic and thermal Energies -340.271508 Eh
Sum of electronic and thermal Enthalpies -340.270563 Eh
Sum of electronic and thermal Free Energies -340.308169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 0.0000 0.0002 0.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1652 -30.3862 -45.9528 0.0007 -0.0019 0.0000

Report data Creative Commons License
This HTML file Creative Commons License