GENERAL INFO

Title: 000229991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrO2
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: -358.098472490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5978 -2.6833 -0.0001 3.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0563 -58.0026 -57.2144 4.4014 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -358.098480722 Eh
Zero-point correction 0.110370 Eh
Thermal correction to Energy 0.119779 Eh
Thermal correction to Enthalpy 0.120723 Eh
Thermal correction to Gibbs Free Energy 0.073861 Eh
Sum of electronic and zero-point Energies -357.988110 Eh
Sum of electronic and thermal Energies -357.978702 Eh
Sum of electronic and thermal Enthalpies -357.977758 Eh
Sum of electronic and thermal Free Energies -358.024620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8071 2.4629 0.0001 3.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7800 -56.9147 -57.2145 -2.5929 0.0000 -0.0006

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