GENERAL INFO

Title: 000229782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19BrO2
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: -631.650816770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1892 0.7191 -0.5032 2.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8771 -95.2307 -103.1152 -5.1650 6.6752 -2.7164

JOB |

Energies

Energy Value Units
SCF Done: -631.650841655 Eh
Zero-point correction 0.282220 Eh
Thermal correction to Energy 0.300777 Eh
Thermal correction to Enthalpy 0.301721 Eh
Thermal correction to Gibbs Free Energy 0.231673 Eh
Sum of electronic and zero-point Energies -631.368621 Eh
Sum of electronic and thermal Energies -631.350065 Eh
Sum of electronic and thermal Enthalpies -631.349120 Eh
Sum of electronic and thermal Free Energies -631.419169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2070 -0.8325 -0.0229 2.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5248 -94.0756 -102.9669 6.0515 -4.4553 -0.2300

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