GENERAL INFO

Title: 000294193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrF6O2
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: -1224.26230482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3719 2.4554 -1.4558 6.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9563 -132.1628 -127.2225 -1.7884 2.7888 -1.3662

JOB |

Energies

Energy Value Units
SCF Done: -1224.26238186 Eh
Zero-point correction 0.191344 Eh
Thermal correction to Energy 0.211552 Eh
Thermal correction to Enthalpy 0.212497 Eh
Thermal correction to Gibbs Free Energy 0.140450 Eh
Sum of electronic and zero-point Energies -1224.071037 Eh
Sum of electronic and thermal Energies -1224.050829 Eh
Sum of electronic and thermal Enthalpies -1224.049885 Eh
Sum of electronic and thermal Free Energies -1224.121932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4812 -2.4790 -0.9043 6.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0030 -131.7503 -127.4616 -3.4776 -3.0705 1.6928

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