GENERAL INFO

Title: 000043636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 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: -830.614482169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6093 -2.2998 0.0005 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6236 -105.6099 -122.5861 -5.8011 0.0011 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -830.614483462 Eh
Zero-point correction 0.257393 Eh
Thermal correction to Energy 0.271237 Eh
Thermal correction to Enthalpy 0.272181 Eh
Thermal correction to Gibbs Free Energy 0.217481 Eh
Sum of electronic and zero-point Energies -830.357091 Eh
Sum of electronic and thermal Energies -830.343247 Eh
Sum of electronic and thermal Enthalpies -830.342302 Eh
Sum of electronic and thermal Free Energies -830.397003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 2.2977 -0.0005 2.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6327 -105.6242 -122.5861 5.7786 -0.0011 0.0015

Report data Creative Commons License
This HTML file Creative Commons License