GENERAL INFO

Title: 000011891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 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: -445.822294750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 0.2340 -0.0247 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8335 -71.9818 -83.6732 10.0452 -0.6486 -0.7740

JOB |

Energies

Energy Value Units
SCF Done: -445.822367506 Eh
Zero-point correction 0.091833 Eh
Thermal correction to Energy 0.102214 Eh
Thermal correction to Enthalpy 0.103158 Eh
Thermal correction to Gibbs Free Energy 0.052436 Eh
Sum of electronic and zero-point Energies -445.730535 Eh
Sum of electronic and thermal Energies -445.720153 Eh
Sum of electronic and thermal Enthalpies -445.719209 Eh
Sum of electronic and thermal Free Energies -445.769931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -0.4639 -0.0242 1.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7641 -66.7245 -83.7285 -0.3941 -0.1582 -0.0440

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