GENERAL INFO

Title: 000293166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Br2O
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: -951.078725906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1402 -0.8409 2.7350 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0498 -162.0778 -176.0462 -9.4880 -1.4286 4.4579

JOB |

Energies

Energy Value Units
SCF Done: -951.078708385 Eh
Zero-point correction 0.354765 Eh
Thermal correction to Energy 0.377609 Eh
Thermal correction to Enthalpy 0.378553 Eh
Thermal correction to Gibbs Free Energy 0.300330 Eh
Sum of electronic and zero-point Energies -950.723943 Eh
Sum of electronic and thermal Energies -950.701099 Eh
Sum of electronic and thermal Enthalpies -950.700155 Eh
Sum of electronic and thermal Free Energies -950.778378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9123 -0.0509 -2.4148 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0721 -144.8956 -171.7535 4.7075 -1.2339 6.8778

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