GENERAL INFO

Title: 000070008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 5 I 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: -738.490857824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6787 0.0004 -0.0001 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3126 -89.0794 -77.3620 0.0025 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -738.490857827 Eh
Zero-point correction 0.046994 Eh
Thermal correction to Energy 0.057732 Eh
Thermal correction to Enthalpy 0.058676 Eh
Thermal correction to Gibbs Free Energy 0.008724 Eh
Sum of electronic and zero-point Energies -738.443864 Eh
Sum of electronic and thermal Energies -738.433126 Eh
Sum of electronic and thermal Enthalpies -738.432182 Eh
Sum of electronic and thermal Free Energies -738.482133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 0.0000 0.0001 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1821 -89.0794 -77.3620 0.0005 0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License