GENERAL INFO

Title: 000028926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22711
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: -517.744015471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 -0.1838 -0.8501 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2930 -70.6385 -71.6716 0.6935 -2.0002 0.4887

JOB |

Energies

Energy Value Units
SCF Done: -517.744038473 Eh
Zero-point correction 0.188289 Eh
Thermal correction to Energy 0.200918 Eh
Thermal correction to Enthalpy 0.201862 Eh
Thermal correction to Gibbs Free Energy 0.148315 Eh
Sum of electronic and zero-point Energies -517.555749 Eh
Sum of electronic and thermal Energies -517.543121 Eh
Sum of electronic and thermal Enthalpies -517.542177 Eh
Sum of electronic and thermal Free Energies -517.595724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 0.0031 -0.8561 1.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4629 -70.4675 -71.7251 0.0210 2.0147 -0.0212

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