GENERAL INFO

Title: 000232052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22Br2O2
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: -1065.48377348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4362 0.0268 -1.2139 1.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3099 -194.3655 -167.1113 -5.1495 1.1825 -1.1431

JOB |

Energies

Energy Value Units
SCF Done: -1065.48380594 Eh
Zero-point correction 0.379725 Eh
Thermal correction to Energy 0.408215 Eh
Thermal correction to Enthalpy 0.409159 Eh
Thermal correction to Gibbs Free Energy 0.317033 Eh
Sum of electronic and zero-point Energies -1065.104081 Eh
Sum of electronic and thermal Energies -1065.075591 Eh
Sum of electronic and thermal Enthalpies -1065.074647 Eh
Sum of electronic and thermal Free Energies -1065.166773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 -0.0510 1.2078 1.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7743 -192.8125 -167.1632 11.0480 1.6281 -1.4279

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