GENERAL INFO

Title: 000148762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79994
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: -517.945057077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6358 -1.2366 -0.0017 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6534 -65.9269 -81.9792 0.8064 0.0077 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -517.945058796 Eh
Zero-point correction 0.195568 Eh
Thermal correction to Energy 0.205770 Eh
Thermal correction to Enthalpy 0.206714 Eh
Thermal correction to Gibbs Free Energy 0.160390 Eh
Sum of electronic and zero-point Energies -517.749491 Eh
Sum of electronic and thermal Energies -517.739289 Eh
Sum of electronic and thermal Enthalpies -517.738345 Eh
Sum of electronic and thermal Free Energies -517.784668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6549 1.1951 0.0017 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9854 -66.0735 -81.9793 -0.4907 -0.0073 0.0009

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