GENERAL INFO

Title: 000238527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Br4O
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: -517.467842734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 -2.7379 2.2074 3.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8130 -126.5772 -127.8006 -5.4061 -9.7868 -1.8624

JOB |

Energies

Energy Value Units
SCF Done: -517.467859393 Eh
Zero-point correction 0.213666 Eh
Thermal correction to Energy 0.233306 Eh
Thermal correction to Enthalpy 0.234250 Eh
Thermal correction to Gibbs Free Energy 0.161601 Eh
Sum of electronic and zero-point Energies -517.254193 Eh
Sum of electronic and thermal Energies -517.234554 Eh
Sum of electronic and thermal Enthalpies -517.233609 Eh
Sum of electronic and thermal Free Energies -517.306258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2137 1.9261 2.8494 3.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9825 -122.9035 -122.0967 -7.6140 3.9928 -0.0455

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