GENERAL INFO

Title: 000083184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -419.734615943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9982 -0.0010 -0.0007 0.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9286 -50.0015 -66.7983 -0.0014 -0.0146 -1.2352

JOB |

Energies

Energy Value Units
SCF Done: -419.734614774 Eh
Zero-point correction 0.166733 Eh
Thermal correction to Energy 0.174613 Eh
Thermal correction to Enthalpy 0.175557 Eh
Thermal correction to Gibbs Free Energy 0.134344 Eh
Sum of electronic and zero-point Energies -419.567882 Eh
Sum of electronic and thermal Energies -419.560002 Eh
Sum of electronic and thermal Enthalpies -419.559058 Eh
Sum of electronic and thermal Free Energies -419.600271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9982 -0.0001 0.0000 0.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1316 -49.9808 -66.8191 0.0004 0.0006 1.0847

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