GENERAL INFO

Title: 000181341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 2 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: -1160.87998814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3594 2.7578 1.6500 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3805 -137.9475 -135.7167 -2.7046 -3.3732 3.9563

JOB |

Energies

Energy Value Units
SCF Done: -1160.87993477 Eh
Zero-point correction 0.168378 Eh
Thermal correction to Energy 0.190030 Eh
Thermal correction to Enthalpy 0.190974 Eh
Thermal correction to Gibbs Free Energy 0.112447 Eh
Sum of electronic and zero-point Energies -1160.711557 Eh
Sum of electronic and thermal Energies -1160.689905 Eh
Sum of electronic and thermal Enthalpies -1160.688961 Eh
Sum of electronic and thermal Free Energies -1160.767488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3287 -2.2233 -3.0303 3.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1539 -137.9973 -131.9797 10.0899 7.7124 2.3197

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