GENERAL INFO

Title: 000265267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO4
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: -699.921023508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1373 1.7990 1.1778 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5627 -90.9267 -93.2030 4.5090 2.2355 1.5900

JOB |

Energies

Energy Value Units
SCF Done: -699.921037038 Eh
Zero-point correction 0.172326 Eh
Thermal correction to Energy 0.186597 Eh
Thermal correction to Enthalpy 0.187541 Eh
Thermal correction to Gibbs Free Energy 0.128500 Eh
Sum of electronic and zero-point Energies -699.748711 Eh
Sum of electronic and thermal Energies -699.734440 Eh
Sum of electronic and thermal Enthalpies -699.733496 Eh
Sum of electronic and thermal Free Energies -699.792537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5180 -0.9136 1.1213 3.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0367 -88.4806 -93.0086 1.5912 -0.3974 -2.3791

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