GENERAL INFO

Title: 000138364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -418.571524478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9069 -2.1137 0.0000 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1083 -55.2834 -62.6737 -4.3745 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -418.571524314 Eh
Zero-point correction 0.142885 Eh
Thermal correction to Energy 0.150913 Eh
Thermal correction to Enthalpy 0.151858 Eh
Thermal correction to Gibbs Free Energy 0.108660 Eh
Sum of electronic and zero-point Energies -418.428640 Eh
Sum of electronic and thermal Energies -418.420611 Eh
Sum of electronic and thermal Enthalpies -418.419667 Eh
Sum of electronic and thermal Free Energies -418.462864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 2.1119 0.0000 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4271 -55.4110 -62.6737 4.1283 0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License