GENERAL INFO

Title: 000245520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Br3O3
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: -572.967752977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2789 -1.3169 -0.0137 2.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5501 -107.2301 -109.3154 -1.4508 1.4504 2.3010

JOB |

Energies

Energy Value Units
SCF Done: -572.967756426 Eh
Zero-point correction 0.112636 Eh
Thermal correction to Energy 0.127229 Eh
Thermal correction to Enthalpy 0.128174 Eh
Thermal correction to Gibbs Free Energy 0.066400 Eh
Sum of electronic and zero-point Energies -572.855120 Eh
Sum of electronic and thermal Energies -572.840527 Eh
Sum of electronic and thermal Enthalpies -572.839583 Eh
Sum of electronic and thermal Free Energies -572.901356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9718 1.1654 1.2966 2.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2609 -105.8276 -107.8455 -1.1712 -6.6391 0.6380

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