GENERAL INFO

Title: 000006382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 2 F 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: -264.297242562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.0929 -0.0001 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8931 -45.4311 -47.7333 -0.0008 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -264.297242561 Eh
Zero-point correction 0.010375 Eh
Thermal correction to Energy 0.015932 Eh
Thermal correction to Enthalpy 0.016876 Eh
Thermal correction to Gibbs Free Energy -0.021373 Eh
Sum of electronic and zero-point Energies -264.286867 Eh
Sum of electronic and thermal Energies -264.281310 Eh
Sum of electronic and thermal Enthalpies -264.280366 Eh
Sum of electronic and thermal Free Energies -264.318616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0929 -0.0003 1.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8931 -46.6417 -47.7333 0.0000 0.0000 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License