GENERAL INFO

Title: 000111226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 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: -334.746587122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8947 -0.0124 1.2131 3.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6104 -72.0965 -79.1983 -0.0028 0.0087 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -334.746578237 Eh
Zero-point correction 0.111181 Eh
Thermal correction to Energy 0.119969 Eh
Thermal correction to Enthalpy 0.120913 Eh
Thermal correction to Gibbs Free Energy 0.074491 Eh
Sum of electronic and zero-point Energies -334.635397 Eh
Sum of electronic and thermal Energies -334.626609 Eh
Sum of electronic and thermal Enthalpies -334.625665 Eh
Sum of electronic and thermal Free Energies -334.672088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 -1.3699 0.0019 3.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0192 -78.3035 -72.0967 2.9439 -0.0080 0.0318

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