GENERAL INFO

Title: 000184658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 2 Br 4 O 4
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: -697.732922345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3293 0.1069 -0.0013 2.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3856 -136.5759 -133.4710 0.3696 0.1005 -3.6206

JOB |

Energies

Energy Value Units
SCF Done: -697.732944361 Eh
Zero-point correction 0.088996 Eh
Thermal correction to Energy 0.106061 Eh
Thermal correction to Enthalpy 0.107005 Eh
Thermal correction to Gibbs Free Energy 0.039902 Eh
Sum of electronic and zero-point Energies -697.643948 Eh
Sum of electronic and thermal Energies -697.626884 Eh
Sum of electronic and thermal Enthalpies -697.625939 Eh
Sum of electronic and thermal Free Energies -697.693042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3317 0.0042 0.0081 2.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8593 -136.2814 -133.7729 -0.0120 -0.0390 -3.7359

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