GENERAL INFO

Title: 000033914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 3
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: -309.489864861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4351 -0.0011 -0.0479 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7717 -85.1576 -89.2012 0.0024 0.1363 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.489864925 Eh
Zero-point correction 0.095198 Eh
Thermal correction to Energy 0.106052 Eh
Thermal correction to Enthalpy 0.106996 Eh
Thermal correction to Gibbs Free Energy 0.054811 Eh
Sum of electronic and zero-point Energies -309.394667 Eh
Sum of electronic and thermal Energies -309.383813 Eh
Sum of electronic and thermal Enthalpies -309.382869 Eh
Sum of electronic and thermal Free Energies -309.435054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.4349 0.0615 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1576 -72.1152 -89.2000 0.0016 0.0000 0.2359

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