GENERAL INFO

Title: 000066846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Br 2 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: -875.188902756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7073 -0.0456 -1.6631 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3862 -150.5546 -151.5214 -13.3818 -5.8969 -0.9504

JOB |

Energies

Energy Value Units
SCF Done: -875.188929642 Eh
Zero-point correction 0.359422 Eh
Thermal correction to Energy 0.380517 Eh
Thermal correction to Enthalpy 0.381461 Eh
Thermal correction to Gibbs Free Energy 0.308822 Eh
Sum of electronic and zero-point Energies -874.829508 Eh
Sum of electronic and thermal Energies -874.808413 Eh
Sum of electronic and thermal Enthalpies -874.807468 Eh
Sum of electronic and thermal Free Energies -874.880108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7362 -0.1357 -1.5930 4.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8161 -151.2658 -151.6460 -12.9716 8.2062 1.3260

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