GENERAL INFO

Title: 000230417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrO2
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: -475.905117102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3316 1.5109 -0.0628 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0699 -85.2083 -74.1108 1.6697 0.4801 -0.2032

JOB |

Energies

Energy Value Units
SCF Done: -475.905119895 Eh
Zero-point correction 0.198466 Eh
Thermal correction to Energy 0.209952 Eh
Thermal correction to Enthalpy 0.210896 Eh
Thermal correction to Gibbs Free Energy 0.159960 Eh
Sum of electronic and zero-point Energies -475.706654 Eh
Sum of electronic and thermal Energies -475.695168 Eh
Sum of electronic and thermal Enthalpies -475.694224 Eh
Sum of electronic and thermal Free Energies -475.745160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6991 1.0826 -0.0006 2.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8164 -82.0856 -74.1446 -4.4958 0.0042 0.0028

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