GENERAL INFO

Title: 000053712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -889.845312187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3924 -2.4062 0.2362 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0534 -98.9976 -84.4599 -14.7562 -1.8100 -3.2599

JOB |

Energies

Energy Value Units
SCF Done: -889.845295102 Eh
Zero-point correction 0.179407 Eh
Thermal correction to Energy 0.194567 Eh
Thermal correction to Enthalpy 0.195511 Eh
Thermal correction to Gibbs Free Energy 0.135558 Eh
Sum of electronic and zero-point Energies -889.665888 Eh
Sum of electronic and thermal Energies -889.650728 Eh
Sum of electronic and thermal Enthalpies -889.649784 Eh
Sum of electronic and thermal Free Energies -889.709737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4191 -2.3179 0.4869 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5454 -100.0376 -84.0599 -14.5901 -0.7689 -1.6777

Report data Creative Commons License
This HTML file Creative Commons License