GENERAL INFO

Title: 000069066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42769
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: -594.061383221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 1.4347 0.0002 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3157 -77.6532 -93.0131 -0.8602 -0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -594.061430067 Eh
Zero-point correction 0.206286 Eh
Thermal correction to Energy 0.217608 Eh
Thermal correction to Enthalpy 0.218552 Eh
Thermal correction to Gibbs Free Energy 0.168833 Eh
Sum of electronic and zero-point Energies -593.855144 Eh
Sum of electronic and thermal Energies -593.843822 Eh
Sum of electronic and thermal Enthalpies -593.842878 Eh
Sum of electronic and thermal Free Energies -593.892597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7970 1.4647 0.0002 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4802 -77.4934 -93.0144 -1.1022 -0.0012 0.0002

Report data Creative Commons License
This HTML file Creative Commons License