GENERAL INFO

Title: 000082510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52263
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: -517.917020766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 0.7061 -1.4033 1.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6342 -72.2947 -78.3736 1.0880 -1.5614 -4.3159

JOB |

Energies

Energy Value Units
SCF Done: -517.917021289 Eh
Zero-point correction 0.193514 Eh
Thermal correction to Energy 0.204155 Eh
Thermal correction to Enthalpy 0.205100 Eh
Thermal correction to Gibbs Free Energy 0.156817 Eh
Sum of electronic and zero-point Energies -517.723507 Eh
Sum of electronic and thermal Energies -517.712866 Eh
Sum of electronic and thermal Enthalpies -517.711922 Eh
Sum of electronic and thermal Free Energies -517.760204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2116 -1.2260 0.9501 1.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5934 -69.9766 -80.7778 -1.5571 0.7818 -0.1952

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