GENERAL INFO

Title: 000044840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 F 6 O 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: -954.249940431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5574 -1.0532 0.3989 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8595 -82.1452 -95.4346 4.0651 -0.5918 -0.5100

JOB |

Energies

Energy Value Units
SCF Done: -954.249912663 Eh
Zero-point correction 0.082909 Eh
Thermal correction to Energy 0.098015 Eh
Thermal correction to Enthalpy 0.098960 Eh
Thermal correction to Gibbs Free Energy 0.037838 Eh
Sum of electronic and zero-point Energies -954.167004 Eh
Sum of electronic and thermal Energies -954.151897 Eh
Sum of electronic and thermal Enthalpies -954.150953 Eh
Sum of electronic and thermal Free Energies -954.212075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6616 2.5773 0.4453 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3921 -75.6495 -95.2911 5.0523 -0.3250 1.8358

Report data Creative Commons License
This HTML file Creative Commons License