GENERAL INFO

Title: 000138875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 F 1 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: -571.445275219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -1.1418 -0.1815 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8674 -78.5208 -78.7910 -15.0674 -1.7333 -0.1212

JOB |

Energies

Energy Value Units
SCF Done: -571.445282850 Eh
Zero-point correction 0.120964 Eh
Thermal correction to Energy 0.132554 Eh
Thermal correction to Enthalpy 0.133498 Eh
Thermal correction to Gibbs Free Energy 0.080331 Eh
Sum of electronic and zero-point Energies -571.324319 Eh
Sum of electronic and thermal Energies -571.312729 Eh
Sum of electronic and thermal Enthalpies -571.311785 Eh
Sum of electronic and thermal Free Energies -571.364952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1676 0.2828 -0.0637 1.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5241 -58.0730 -78.7753 4.0141 0.2655 -0.1266

Report data Creative Commons License
This HTML file Creative Commons License