GENERAL INFO

Title: 000142785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -695.823586959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5709 1.1690 -1.8226 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3079 -78.4169 -85.2676 -4.3379 7.8320 3.7994

JOB |

Energies

Energy Value Units
SCF Done: -695.823568893 Eh
Zero-point correction 0.123597 Eh
Thermal correction to Energy 0.135729 Eh
Thermal correction to Enthalpy 0.136673 Eh
Thermal correction to Gibbs Free Energy 0.081513 Eh
Sum of electronic and zero-point Energies -695.699972 Eh
Sum of electronic and thermal Energies -695.687840 Eh
Sum of electronic and thermal Enthalpies -695.686896 Eh
Sum of electronic and thermal Free Energies -695.742056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2899 1.1769 2.0268 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8705 -77.4727 -83.4059 2.3344 4.7803 -2.3510

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