GENERAL INFO

Title: 000292603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180999
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: -418.575678781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9103 -3.2665 0.1854 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1807 -48.6093 -62.6987 -8.6966 0.2876 -0.4755

JOB |

Energies

Energy Value Units
SCF Done: -418.575629004 Eh
Zero-point correction 0.141464 Eh
Thermal correction to Energy 0.150599 Eh
Thermal correction to Enthalpy 0.151543 Eh
Thermal correction to Gibbs Free Energy 0.107368 Eh
Sum of electronic and zero-point Energies -418.434165 Eh
Sum of electronic and thermal Energies -418.425030 Eh
Sum of electronic and thermal Enthalpies -418.424086 Eh
Sum of electronic and thermal Free Energies -418.468261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 -4.3728 0.0035 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8068 -65.8113 -62.7159 -7.5054 0.0054 0.0098

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