GENERAL INFO

Title: 000067708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 2 Cl 1 F 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: -624.509155905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4465 -0.7728 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0443 -52.2229 -54.9260 0.0001 -0.0001 0.3814

JOB |

Energies

Energy Value Units
SCF Done: -624.509148560 Eh
Zero-point correction 0.008864 Eh
Thermal correction to Energy 0.014855 Eh
Thermal correction to Enthalpy 0.015799 Eh
Thermal correction to Gibbs Free Energy -0.023754 Eh
Sum of electronic and zero-point Energies -624.500285 Eh
Sum of electronic and thermal Energies -624.494294 Eh
Sum of electronic and thermal Enthalpies -624.493350 Eh
Sum of electronic and thermal Free Energies -624.532903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4759 -0.7551 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0443 -52.5496 -55.3552 0.0000 0.0000 -0.1301

Report data Creative Commons License
This HTML file Creative Commons License