GENERAL INFO

Title: 000077028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48323
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: -419.785548763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0719 0.0005 -0.0012 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2183 -48.3606 -65.0558 0.0009 -0.0012 0.7308

JOB |

Energies

Energy Value Units
SCF Done: -419.785549301 Eh
Zero-point correction 0.167038 Eh
Thermal correction to Energy 0.175282 Eh
Thermal correction to Enthalpy 0.176226 Eh
Thermal correction to Gibbs Free Energy 0.134410 Eh
Sum of electronic and zero-point Energies -419.618512 Eh
Sum of electronic and thermal Energies -419.610267 Eh
Sum of electronic and thermal Enthalpies -419.609323 Eh
Sum of electronic and thermal Free Energies -419.651139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0719 0.0004 0.0012 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7882 -48.3550 -65.0613 -0.0010 -0.0016 -0.6645

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