GENERAL INFO

Title: 000263042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2O
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: -566.925938802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6587 0.0225 0.0588 4.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7838 -113.0604 -110.9162 3.2011 -1.1997 1.0167

JOB |

Energies

Energy Value Units
SCF Done: -566.926020849 Eh
Zero-point correction 0.229726 Eh
Thermal correction to Energy 0.244633 Eh
Thermal correction to Enthalpy 0.245577 Eh
Thermal correction to Gibbs Free Energy 0.182398 Eh
Sum of electronic and zero-point Energies -566.696294 Eh
Sum of electronic and thermal Energies -566.681388 Eh
Sum of electronic and thermal Enthalpies -566.680444 Eh
Sum of electronic and thermal Free Energies -566.743623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6469 -0.3296 -0.0002 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2736 -112.7973 -110.5134 5.2130 0.0160 0.0038

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