GENERAL INFO

Title: 000288084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrO2
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: -318.820249556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8658 -0.2645 -0.0339 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1362 -51.9272 -51.0585 3.0734 1.1590 2.4695

JOB |

Energies

Energy Value Units
SCF Done: -318.820246032 Eh
Zero-point correction 0.082270 Eh
Thermal correction to Energy 0.090168 Eh
Thermal correction to Enthalpy 0.091112 Eh
Thermal correction to Gibbs Free Energy 0.048537 Eh
Sum of electronic and zero-point Energies -318.737976 Eh
Sum of electronic and thermal Energies -318.730078 Eh
Sum of electronic and thermal Enthalpies -318.729134 Eh
Sum of electronic and thermal Free Energies -318.771709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 3.6475 0.4252 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8104 -48.2695 -53.4281 5.3053 2.2751 0.7971

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