GENERAL INFO

Title: 000078867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51834
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: -418.603244092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 1.0043 0.0070 1.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5250 -48.2332 -65.8710 5.7557 -0.0300 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -418.603253435 Eh
Zero-point correction 0.143566 Eh
Thermal correction to Energy 0.151711 Eh
Thermal correction to Enthalpy 0.152655 Eh
Thermal correction to Gibbs Free Energy 0.111334 Eh
Sum of electronic and zero-point Energies -418.459687 Eh
Sum of electronic and thermal Energies -418.451543 Eh
Sum of electronic and thermal Enthalpies -418.450598 Eh
Sum of electronic and thermal Free Energies -418.491919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 1.0134 0.0070 1.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1856 -48.6019 -65.8713 5.5120 -0.0299 -0.0066

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