GENERAL INFO

Title: 000238050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrO3
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: -434.451154028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1063 -1.7914 1.0874 2.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8421 -66.6969 -62.2437 -5.0108 -2.2568 0.7393

JOB |

Energies

Energy Value Units
SCF Done: -434.451133804 Eh
Zero-point correction 0.137251 Eh
Thermal correction to Energy 0.148223 Eh
Thermal correction to Enthalpy 0.149167 Eh
Thermal correction to Gibbs Free Energy 0.099398 Eh
Sum of electronic and zero-point Energies -434.313883 Eh
Sum of electronic and thermal Energies -434.302911 Eh
Sum of electronic and thermal Enthalpies -434.301966 Eh
Sum of electronic and thermal Free Energies -434.351736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 -0.3363 -1.5416 2.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3636 -56.8705 -63.3882 -4.9177 0.1535 -1.3419

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