GENERAL INFO

Title: 000188077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 6 O 1
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: -614.433397947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7444 0.9455 0.0598 1.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0488 -158.9502 -163.3604 -2.8524 2.7711 2.1142

JOB |

Energies

Energy Value Units
SCF Done: -614.433493699 Eh
Zero-point correction 0.119939 Eh
Thermal correction to Energy 0.139880 Eh
Thermal correction to Enthalpy 0.140824 Eh
Thermal correction to Gibbs Free Energy 0.064286 Eh
Sum of electronic and zero-point Energies -614.313554 Eh
Sum of electronic and thermal Energies -614.293614 Eh
Sum of electronic and thermal Enthalpies -614.292670 Eh
Sum of electronic and thermal Free Energies -614.369208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7681 -0.6887 -0.5827 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1046 -158.6012 -163.5052 -0.8803 -4.0299 1.5346

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