GENERAL INFO

Title: 000285920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22Br2O2
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: -1027.44214006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 4.4865 -0.0315 4.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7162 -163.7936 -175.8775 0.0418 -2.0609 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -1027.44214439 Eh
Zero-point correction 0.379243 Eh
Thermal correction to Energy 0.405056 Eh
Thermal correction to Enthalpy 0.406001 Eh
Thermal correction to Gibbs Free Energy 0.317336 Eh
Sum of electronic and zero-point Energies -1027.062901 Eh
Sum of electronic and thermal Energies -1027.037088 Eh
Sum of electronic and thermal Enthalpies -1027.036144 Eh
Sum of electronic and thermal Free Energies -1027.124809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4860 0.0974 -0.0388 4.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0570 -156.9476 -175.6425 -0.1346 0.1863 -2.9415

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