GENERAL INFO

Title: 000012707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 3 N 1 O 3
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: -811.300748652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 2.5268 0.5809 4.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2549 -76.1626 -74.2538 4.0678 0.6454 -0.1702

JOB |

Energies

Energy Value Units
SCF Done: -811.300718849 Eh
Zero-point correction 0.121619 Eh
Thermal correction to Energy 0.134238 Eh
Thermal correction to Enthalpy 0.135182 Eh
Thermal correction to Gibbs Free Energy 0.080651 Eh
Sum of electronic and zero-point Energies -811.179100 Eh
Sum of electronic and thermal Energies -811.166481 Eh
Sum of electronic and thermal Enthalpies -811.165537 Eh
Sum of electronic and thermal Free Energies -811.220068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1999 2.2288 -0.0163 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0295 -76.5717 -74.2575 -5.5030 -0.0165 0.0222

Report data Creative Commons License
This HTML file Creative Commons License