GENERAL INFO

Title: 000292242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Br2O2
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: -718.167933973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5210 -0.0026 0.0000 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9775 -112.5684 -130.9016 0.0090 0.0101 19.4528

JOB |

Energies

Energy Value Units
SCF Done: -718.168005025 Eh
Zero-point correction 0.243554 Eh
Thermal correction to Energy 0.262023 Eh
Thermal correction to Enthalpy 0.262967 Eh
Thermal correction to Gibbs Free Energy 0.194225 Eh
Sum of electronic and zero-point Energies -717.924451 Eh
Sum of electronic and thermal Energies -717.905982 Eh
Sum of electronic and thermal Enthalpies -717.905038 Eh
Sum of electronic and thermal Free Energies -717.973780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5211 0.0000 0.0000 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8947 -125.9745 -117.4971 0.0000 0.0001 21.0831

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