GENERAL INFO

Title: 000292994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Br2O2
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: -1024.99893351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0200 0.8698 0.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4388 -184.5374 -159.2861 5.1582 -0.0910 0.4393

JOB |

Energies

Energy Value Units
SCF Done: -1024.99887860 Eh
Zero-point correction 0.328794 Eh
Thermal correction to Energy 0.353505 Eh
Thermal correction to Enthalpy 0.354449 Eh
Thermal correction to Gibbs Free Energy 0.270964 Eh
Sum of electronic and zero-point Energies -1024.670084 Eh
Sum of electronic and thermal Energies -1024.645374 Eh
Sum of electronic and thermal Enthalpies -1024.644430 Eh
Sum of electronic and thermal Free Energies -1024.727914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -0.0058 0.8705 0.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9366 -185.0432 -159.4163 -0.3657 -0.0087 -0.0216

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