GENERAL INFO

Title: 000036964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 F 6 O 2
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: -1225.45709518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3092 -1.4666 0.5396 5.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7162 -128.2864 -127.6577 -2.0332 3.2934 0.1516

JOB |

Energies

Energy Value Units
SCF Done: -1225.45715361 Eh
Zero-point correction 0.214230 Eh
Thermal correction to Energy 0.234992 Eh
Thermal correction to Enthalpy 0.235936 Eh
Thermal correction to Gibbs Free Energy 0.163363 Eh
Sum of electronic and zero-point Energies -1225.242923 Eh
Sum of electronic and thermal Energies -1225.222161 Eh
Sum of electronic and thermal Enthalpies -1225.221217 Eh
Sum of electronic and thermal Free Energies -1225.293791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1833 -1.9035 0.3709 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9585 -127.8324 -127.5463 0.4964 2.8463 -0.2981

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