GENERAL INFO

Title: 000268660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.038499789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6514 0.3475 0.7924 6.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1065 -81.6160 -70.2880 -0.8119 1.1402 -2.4380

JOB |

Energies

Energy Value Units
SCF Done: -497.038522847 Eh
Zero-point correction 0.196297 Eh
Thermal correction to Energy 0.208186 Eh
Thermal correction to Enthalpy 0.209130 Eh
Thermal correction to Gibbs Free Energy 0.158326 Eh
Sum of electronic and zero-point Energies -496.842226 Eh
Sum of electronic and thermal Energies -496.830337 Eh
Sum of electronic and thermal Enthalpies -496.829393 Eh
Sum of electronic and thermal Free Energies -496.880197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6562 0.2829 0.7786 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4773 -81.4874 -70.4421 -0.8402 1.3440 -2.7262

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