GENERAL INFO

Title: 000015348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -342.489678951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5890 2.0716 -0.1593 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2048 -45.7236 -51.5547 -3.1136 0.5186 -0.5250

JOB |

Energies

Energy Value Units
SCF Done: -342.489674361 Eh
Zero-point correction 0.130403 Eh
Thermal correction to Energy 0.138040 Eh
Thermal correction to Enthalpy 0.138984 Eh
Thermal correction to Gibbs Free Energy 0.098612 Eh
Sum of electronic and zero-point Energies -342.359272 Eh
Sum of electronic and thermal Energies -342.351635 Eh
Sum of electronic and thermal Enthalpies -342.350691 Eh
Sum of electronic and thermal Free Energies -342.391062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 2.0733 0.0007 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1444 -45.8116 -51.6049 -3.0585 0.0013 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License