GENERAL INFO

Title: 000222288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130042
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: -318.862292839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2782 -0.5155 0.0004 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9739 -55.1610 -51.1135 4.4670 0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -318.862277115 Eh
Zero-point correction 0.082598 Eh
Thermal correction to Energy 0.090623 Eh
Thermal correction to Enthalpy 0.091567 Eh
Thermal correction to Gibbs Free Energy 0.048378 Eh
Sum of electronic and zero-point Energies -318.779679 Eh
Sum of electronic and thermal Energies -318.771654 Eh
Sum of electronic and thermal Enthalpies -318.770710 Eh
Sum of electronic and thermal Free Energies -318.813899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7990 1.1227 0.0005 1.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6326 -45.3142 -51.1135 8.9740 -0.0008 0.0013

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