GENERAL INFO

Title: 000283596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrO4
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: -545.276191248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0652 -0.2487 -1.6518 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0800 -68.3573 -70.2490 13.1267 -1.6351 -4.2411

JOB |

Energies

Energy Value Units
SCF Done: -545.276172986 Eh
Zero-point correction 0.103719 Eh
Thermal correction to Energy 0.114299 Eh
Thermal correction to Enthalpy 0.115243 Eh
Thermal correction to Gibbs Free Energy 0.064409 Eh
Sum of electronic and zero-point Energies -545.172454 Eh
Sum of electronic and thermal Energies -545.161874 Eh
Sum of electronic and thermal Enthalpies -545.160930 Eh
Sum of electronic and thermal Free Energies -545.211764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7102 0.6522 2.1017 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3744 -71.7730 -68.9965 -14.1971 -0.9022 -6.2656

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