GENERAL INFO

Title: 000062791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44159
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: -257.700437384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 0.1074 2.5821 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5882 -59.3804 -62.8046 -3.5078 1.5586 -4.5471

JOB |

Energies

Energy Value Units
SCF Done: -257.700458402 Eh
Zero-point correction 0.091740 Eh
Thermal correction to Energy 0.100653 Eh
Thermal correction to Enthalpy 0.101597 Eh
Thermal correction to Gibbs Free Energy 0.054910 Eh
Sum of electronic and zero-point Energies -257.608718 Eh
Sum of electronic and thermal Energies -257.599806 Eh
Sum of electronic and thermal Enthalpies -257.598861 Eh
Sum of electronic and thermal Free Energies -257.645548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9659 -0.0128 -2.4926 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1542 -58.2674 -62.7066 1.7194 -0.3446 -6.4569

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