GENERAL INFO

Title: 000067400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 2 O 3
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: -1027.63938128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0180 -1.1826 -1.2836 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3715 -162.2606 -176.5867 6.8580 -6.4271 -3.6173

JOB |

Energies

Energy Value Units
SCF Done: -1027.63938918 Eh
Zero-point correction 0.395492 Eh
Thermal correction to Energy 0.420081 Eh
Thermal correction to Enthalpy 0.421026 Eh
Thermal correction to Gibbs Free Energy 0.341111 Eh
Sum of electronic and zero-point Energies -1027.243897 Eh
Sum of electronic and thermal Energies -1027.219308 Eh
Sum of electronic and thermal Enthalpies -1027.218364 Eh
Sum of electronic and thermal Free Energies -1027.298278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 1.2890 1.2755 4.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7126 -162.8346 -176.4982 -5.6972 7.8721 -3.8695

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