GENERAL INFO

Title: 000297558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12BrF9O
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: -1442.89467998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -0.0786 0.3491 1.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6529 -138.6770 -142.3496 4.6780 -4.0718 -0.1174

JOB |

Energies

Energy Value Units
SCF Done: -1442.89467465 Eh
Zero-point correction 0.096380 Eh
Thermal correction to Energy 0.117044 Eh
Thermal correction to Enthalpy 0.117988 Eh
Thermal correction to Gibbs Free Energy 0.044250 Eh
Sum of electronic and zero-point Energies -1442.798294 Eh
Sum of electronic and thermal Energies -1442.777631 Eh
Sum of electronic and thermal Enthalpies -1442.776686 Eh
Sum of electronic and thermal Free Energies -1442.850424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0896 -0.2685 -0.0299 1.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4804 -143.0603 -138.8520 3.8065 4.2279 0.0516

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