GENERAL INFO

Title: 000190543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 3 O 2
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: -650.032924422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4073 0.7884 0.0002 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0505 -118.9121 -129.0581 -0.7711 0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -650.032936185 Eh
Zero-point correction 0.133169 Eh
Thermal correction to Energy 0.147950 Eh
Thermal correction to Enthalpy 0.148894 Eh
Thermal correction to Gibbs Free Energy 0.088160 Eh
Sum of electronic and zero-point Energies -649.899767 Eh
Sum of electronic and thermal Energies -649.884986 Eh
Sum of electronic and thermal Enthalpies -649.884042 Eh
Sum of electronic and thermal Free Energies -649.944776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3700 -0.9355 -0.0002 3.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0157 -118.2901 -129.0584 -2.0487 -0.0009 -0.0005

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