GENERAL INFO

Title: 000078219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1
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: -517.922353736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 1.6780 0.1783 1.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4814 -69.4924 -81.9771 -2.2952 0.1643 0.1530

JOB |

Energies

Energy Value Units
SCF Done: -517.922357407 Eh
Zero-point correction 0.193367 Eh
Thermal correction to Energy 0.204300 Eh
Thermal correction to Enthalpy 0.205244 Eh
Thermal correction to Gibbs Free Energy 0.154684 Eh
Sum of electronic and zero-point Energies -517.728991 Eh
Sum of electronic and thermal Energies -517.718058 Eh
Sum of electronic and thermal Enthalpies -517.717114 Eh
Sum of electronic and thermal Free Energies -517.767673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 1.6827 0.1298 1.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4451 -69.5240 -81.9691 -2.4002 0.0785 -0.1556

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