GENERAL INFO

Title: 000283888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrO2
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: -630.466453042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 -2.1511 1.2734 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1566 -98.7961 -104.9003 -2.2563 -2.7478 -4.1776

JOB |

Energies

Energy Value Units
SCF Done: -630.466381069 Eh
Zero-point correction 0.261753 Eh
Thermal correction to Energy 0.279048 Eh
Thermal correction to Enthalpy 0.279993 Eh
Thermal correction to Gibbs Free Energy 0.213655 Eh
Sum of electronic and zero-point Energies -630.204628 Eh
Sum of electronic and thermal Energies -630.187333 Eh
Sum of electronic and thermal Enthalpies -630.186388 Eh
Sum of electronic and thermal Free Energies -630.252726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9866 -2.0731 -1.5975 2.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2015 -97.2303 -102.4807 3.6491 -3.8515 5.4666

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