GENERAL INFO

Title: 000029570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -258.892881974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 -1.5278 0.8748 1.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4423 -63.7045 -57.4675 -2.5064 2.8276 0.9467

JOB |

Energies

Energy Value Units
SCF Done: -258.892876120 Eh
Zero-point correction 0.115394 Eh
Thermal correction to Energy 0.124676 Eh
Thermal correction to Enthalpy 0.125620 Eh
Thermal correction to Gibbs Free Energy 0.077723 Eh
Sum of electronic and zero-point Energies -258.777482 Eh
Sum of electronic and thermal Energies -258.768200 Eh
Sum of electronic and thermal Enthalpies -258.767256 Eh
Sum of electronic and thermal Free Energies -258.815153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 -1.4407 1.0234 1.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6558 -63.8047 -57.4896 -2.2553 2.1775 1.5345

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