GENERAL INFO

Title: 000109607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 9 S 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: -1527.10184263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7579 -1.8455 -0.2957 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8447 -98.4538 -102.0150 0.6592 -0.9962 -0.5157

JOB |

Energies

Energy Value Units
SCF Done: -1527.10182447 Eh
Zero-point correction 0.110639 Eh
Thermal correction to Energy 0.127728 Eh
Thermal correction to Enthalpy 0.128672 Eh
Thermal correction to Gibbs Free Energy 0.064874 Eh
Sum of electronic and zero-point Energies -1526.991185 Eh
Sum of electronic and thermal Energies -1526.974097 Eh
Sum of electronic and thermal Enthalpies -1526.973153 Eh
Sum of electronic and thermal Free Energies -1527.036951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9688 -1.7654 0.1037 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1934 -99.0595 -101.8356 -0.7227 -1.1060 0.8111

Report data Creative Commons License
This HTML file Creative Commons License