GENERAL INFO

Title: 000293413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrF6O2
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: -993.529897210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9440 -3.3128 1.5330 5.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3402 -91.7730 -98.9072 -7.7448 0.6258 -1.6450

JOB |

Energies

Energy Value Units
SCF Done: -993.529838938 Eh
Zero-point correction 0.111929 Eh
Thermal correction to Energy 0.127442 Eh
Thermal correction to Enthalpy 0.128386 Eh
Thermal correction to Gibbs Free Energy 0.066217 Eh
Sum of electronic and zero-point Energies -993.417910 Eh
Sum of electronic and thermal Energies -993.402397 Eh
Sum of electronic and thermal Enthalpies -993.401453 Eh
Sum of electronic and thermal Free Energies -993.463622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9621 -3.1862 -1.7407 5.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9255 -91.4077 -98.8643 5.5096 0.4599 1.9003

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