GENERAL INFO

Title: 000293416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrF6O2
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: -1070.83188788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 -1.1755 2.2143 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8808 -106.4193 -109.5571 5.1034 -9.9005 0.6833

JOB |

Energies

Energy Value Units
SCF Done: -1070.83191366 Eh
Zero-point correction 0.147136 Eh
Thermal correction to Energy 0.163896 Eh
Thermal correction to Enthalpy 0.164840 Eh
Thermal correction to Gibbs Free Energy 0.101145 Eh
Sum of electronic and zero-point Energies -1070.684777 Eh
Sum of electronic and thermal Energies -1070.668018 Eh
Sum of electronic and thermal Enthalpies -1070.667073 Eh
Sum of electronic and thermal Free Energies -1070.730768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5584 -0.2153 2.4978 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9595 -107.0000 -109.5100 1.6269 -9.3396 2.1280

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