GENERAL INFO

Title: 000012676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 F 3 O 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: -504.332735776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0276 1.5230 -1.4093 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3559 -57.5531 -54.2609 -0.7265 -2.0220 1.1422

JOB |

Energies

Energy Value Units
SCF Done: -504.332701559 Eh
Zero-point correction 0.071816 Eh
Thermal correction to Energy 0.081020 Eh
Thermal correction to Enthalpy 0.081964 Eh
Thermal correction to Gibbs Free Energy 0.035586 Eh
Sum of electronic and zero-point Energies -504.260885 Eh
Sum of electronic and thermal Energies -504.251682 Eh
Sum of electronic and thermal Enthalpies -504.250738 Eh
Sum of electronic and thermal Free Energies -504.297116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0291 -2.6487 -1.5292 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0222 -55.8753 -54.3471 -5.6349 -0.0139 -2.2015

Report data Creative Commons License
This HTML file Creative Commons License