GENERAL INFO

Title: 000246577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Br3O2
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: -458.589973261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -0.0005 -1.3551 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2764 -91.2838 -102.4702 -0.0003 -6.7640 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -458.589975143 Eh
Zero-point correction 0.080906 Eh
Thermal correction to Energy 0.093134 Eh
Thermal correction to Enthalpy 0.094079 Eh
Thermal correction to Gibbs Free Energy 0.038157 Eh
Sum of electronic and zero-point Energies -458.509069 Eh
Sum of electronic and thermal Energies -458.496841 Eh
Sum of electronic and thermal Enthalpies -458.495897 Eh
Sum of electronic and thermal Free Energies -458.551818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 0.0000 1.3587 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4856 -91.2838 -102.6117 -0.0013 7.1794 -0.0009

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