GENERAL INFO

Title: 000292437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Br2O
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: -565.578381681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3225 -1.6553 0.5763 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6341 -105.3912 -102.4508 9.0525 -5.3658 -4.9528

JOB |

Energies

Energy Value Units
SCF Done: -565.578468034 Eh
Zero-point correction 0.205374 Eh
Thermal correction to Energy 0.219378 Eh
Thermal correction to Enthalpy 0.220322 Eh
Thermal correction to Gibbs Free Energy 0.163931 Eh
Sum of electronic and zero-point Energies -565.373094 Eh
Sum of electronic and thermal Energies -565.359090 Eh
Sum of electronic and thermal Enthalpies -565.358146 Eh
Sum of electronic and thermal Free Energies -565.414537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 0.6711 -0.6158 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4494 -103.7949 -97.6342 -4.1209 4.4792 -6.3622

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