GENERAL INFO

Title: 000219668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Br
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: -401.707683425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2958 -0.6013 0.0683 2.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5615 -70.0067 -79.0723 2.9344 -0.0167 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -401.707680284 Eh
Zero-point correction 0.197633 Eh
Thermal correction to Energy 0.209373 Eh
Thermal correction to Enthalpy 0.210317 Eh
Thermal correction to Gibbs Free Energy 0.159695 Eh
Sum of electronic and zero-point Energies -401.510047 Eh
Sum of electronic and thermal Energies -401.498307 Eh
Sum of electronic and thermal Enthalpies -401.497363 Eh
Sum of electronic and thermal Free Energies -401.547986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3738 0.0507 0.0001 2.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9837 -68.9058 -79.0789 1.2466 0.0032 -0.0023

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