GENERAL INFO

Title: 000074691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41945
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: -594.068475733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3721 -1.5674 -0.0018 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0132 -71.2923 -96.0664 -6.0612 -0.0084 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -594.068519286 Eh
Zero-point correction 0.207703 Eh
Thermal correction to Energy 0.218905 Eh
Thermal correction to Enthalpy 0.219849 Eh
Thermal correction to Gibbs Free Energy 0.171148 Eh
Sum of electronic and zero-point Energies -593.860816 Eh
Sum of electronic and thermal Energies -593.849614 Eh
Sum of electronic and thermal Enthalpies -593.848670 Eh
Sum of electronic and thermal Free Energies -593.897371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4226 -1.4882 0.0018 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8972 -71.7950 -96.0677 5.6646 -0.0084 -0.0050

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