GENERAL INFO

Title: 000234906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31BrO3
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: -1094.54326147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1055 -0.7143 1.6043 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7352 -160.9669 -167.1919 -1.0877 -23.8290 -5.1379

JOB |

Energies

Energy Value Units
SCF Done: -1094.54298200 Eh
Zero-point correction 0.482886 Eh
Thermal correction to Energy 0.509407 Eh
Thermal correction to Enthalpy 0.510351 Eh
Thermal correction to Gibbs Free Energy 0.428240 Eh
Sum of electronic and zero-point Energies -1094.060096 Eh
Sum of electronic and thermal Energies -1094.033575 Eh
Sum of electronic and thermal Enthalpies -1094.032631 Eh
Sum of electronic and thermal Free Energies -1094.114742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1362 0.5048 -1.5857 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6681 -162.3796 -164.2150 4.0652 21.0979 -5.7568

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