GENERAL INFO

Title: 000235557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27BrO3
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: -1016.03953383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2293 -3.3096 -0.6885 7.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1708 -154.8314 -153.3343 5.0853 -15.9287 4.8379

JOB |

Energies

Energy Value Units
SCF Done: -1016.03965589 Eh
Zero-point correction 0.427594 Eh
Thermal correction to Energy 0.450940 Eh
Thermal correction to Enthalpy 0.451885 Eh
Thermal correction to Gibbs Free Energy 0.377366 Eh
Sum of electronic and zero-point Energies -1015.612062 Eh
Sum of electronic and thermal Energies -1015.588716 Eh
Sum of electronic and thermal Enthalpies -1015.587771 Eh
Sum of electronic and thermal Free Energies -1015.662290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2807 3.1660 -0.8142 7.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6074 -150.0712 -156.9065 -0.0231 14.5982 4.7667

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