GENERAL INFO

Title: 000094953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 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: -584.676390456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8407 2.1032 -0.0007 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3237 -48.5789 -57.6552 -7.1192 0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -584.676378832 Eh
Zero-point correction 0.090215 Eh
Thermal correction to Energy 0.098906 Eh
Thermal correction to Enthalpy 0.099850 Eh
Thermal correction to Gibbs Free Energy 0.056906 Eh
Sum of electronic and zero-point Energies -584.586164 Eh
Sum of electronic and thermal Energies -584.577473 Eh
Sum of electronic and thermal Enthalpies -584.576529 Eh
Sum of electronic and thermal Free Energies -584.619473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8884 2.0137 0.0007 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0391 -48.9515 -57.6551 7.2877 0.0011 0.0009

Report data Creative Commons License
This HTML file Creative Commons License