GENERAL INFO

Title: 000076893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.068511190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9458 -0.1900 0.0009 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6699 -74.3347 -96.0595 -0.8505 0.0054 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -594.068512109 Eh
Zero-point correction 0.207649 Eh
Thermal correction to Energy 0.218882 Eh
Thermal correction to Enthalpy 0.219826 Eh
Thermal correction to Gibbs Free Energy 0.171054 Eh
Sum of electronic and zero-point Energies -593.860863 Eh
Sum of electronic and thermal Energies -593.849630 Eh
Sum of electronic and thermal Enthalpies -593.848686 Eh
Sum of electronic and thermal Free Energies -593.897458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9461 -0.1843 0.0009 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0820 -74.3401 -96.0595 -0.7921 0.0053 -0.0006

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