GENERAL INFO

Title: 000030145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 F 7 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: -992.234743581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -0.3021 1.0936 4.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1677 -109.1883 -99.4825 -0.8681 -0.3286 -0.8807

JOB |

Energies

Energy Value Units
SCF Done: -992.234740856 Eh
Zero-point correction 0.082957 Eh
Thermal correction to Energy 0.099570 Eh
Thermal correction to Enthalpy 0.100515 Eh
Thermal correction to Gibbs Free Energy 0.037023 Eh
Sum of electronic and zero-point Energies -992.151784 Eh
Sum of electronic and thermal Energies -992.135171 Eh
Sum of electronic and thermal Enthalpies -992.134226 Eh
Sum of electronic and thermal Free Energies -992.197718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7524 3.8743 -0.1491 4.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7836 -95.0790 -108.2653 4.3693 3.3368 -0.4132

Report data Creative Commons License
This HTML file Creative Commons License