GENERAL INFO

Title: 000075923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 4 I 2
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: -650.159219091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6135 -0.0011 0.0000 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0145 -99.6774 -93.8589 0.0045 0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -650.159219093 Eh
Zero-point correction 0.044564 Eh
Thermal correction to Energy 0.056065 Eh
Thermal correction to Enthalpy 0.057010 Eh
Thermal correction to Gibbs Free Energy 0.003818 Eh
Sum of electronic and zero-point Energies -650.114655 Eh
Sum of electronic and thermal Energies -650.103154 Eh
Sum of electronic and thermal Enthalpies -650.102210 Eh
Sum of electronic and thermal Free Energies -650.155401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 -0.0001 0.0000 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5905 -99.6774 -93.8589 0.0002 -0.0009 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License