GENERAL INFO

Title: 000242778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2
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: -418.588544279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0329 -3.3524 0.1890 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2674 -49.7373 -62.7163 -11.2372 0.4403 -0.1964

JOB |

Energies

Energy Value Units
SCF Done: -418.588520496 Eh
Zero-point correction 0.140757 Eh
Thermal correction to Energy 0.150284 Eh
Thermal correction to Enthalpy 0.151228 Eh
Thermal correction to Gibbs Free Energy 0.105959 Eh
Sum of electronic and zero-point Energies -418.447764 Eh
Sum of electronic and thermal Energies -418.438237 Eh
Sum of electronic and thermal Enthalpies -418.437293 Eh
Sum of electronic and thermal Free Energies -418.482562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5129 3.7627 0.0059 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0413 -53.6071 -62.7117 -12.9044 0.0041 0.0014

Report data Creative Commons License
This HTML file Creative Commons License