GENERAL INFO

Title: 000101653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 2 F 10
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: -1252.59923993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8041 -0.0028 0.0003 0.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3215 -123.5180 -113.5056 -0.0055 0.0132 4.3810

JOB |

Energies

Energy Value Units
SCF Done: -1252.59928377 Eh
Zero-point correction 0.060863 Eh
Thermal correction to Energy 0.078332 Eh
Thermal correction to Enthalpy 0.079276 Eh
Thermal correction to Gibbs Free Energy 0.015797 Eh
Sum of electronic and zero-point Energies -1252.538421 Eh
Sum of electronic and thermal Energies -1252.520951 Eh
Sum of electronic and thermal Enthalpies -1252.520007 Eh
Sum of electronic and thermal Free Energies -1252.583487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.8036 -0.0001 0.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9792 -123.0466 -123.0444 0.0073 4.8693 0.0043

Report data Creative Commons License
This HTML file Creative Commons License