GENERAL INFO

Title: 000230171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Br2O3
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: -795.682775959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8388 1.5953 0.5440 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8152 -131.8471 -133.8988 6.3116 -8.6595 0.3841

JOB |

Energies

Energy Value Units
SCF Done: -795.682841156 Eh
Zero-point correction 0.290540 Eh
Thermal correction to Energy 0.311554 Eh
Thermal correction to Enthalpy 0.312498 Eh
Thermal correction to Gibbs Free Energy 0.236989 Eh
Sum of electronic and zero-point Energies -795.392301 Eh
Sum of electronic and thermal Energies -795.371287 Eh
Sum of electronic and thermal Enthalpies -795.370343 Eh
Sum of electronic and thermal Free Energies -795.445852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9541 1.3459 -0.3639 4.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5775 -129.9649 -130.2138 1.8752 -11.4588 1.2629

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