GENERAL INFO

Title: 000117293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 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: -257.704542857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1108 -0.9271 1.1899 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7051 -61.6849 -62.8487 -2.0789 -0.7658 -1.4285

JOB |

Energies

Energy Value Units
SCF Done: -257.704527100 Eh
Zero-point correction 0.092212 Eh
Thermal correction to Energy 0.101076 Eh
Thermal correction to Enthalpy 0.102020 Eh
Thermal correction to Gibbs Free Energy 0.055361 Eh
Sum of electronic and zero-point Energies -257.612316 Eh
Sum of electronic and thermal Energies -257.603452 Eh
Sum of electronic and thermal Enthalpies -257.602507 Eh
Sum of electronic and thermal Free Energies -257.649166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 1.9503 -1.9858 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9893 -57.5194 -63.2202 3.3320 0.9366 -2.8472

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