GENERAL INFO

Title: 000041498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Br 1 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: -1016.06425856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 -2.8015 -2.6934 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8759 -149.6850 -155.7421 2.0928 13.1528 -6.8832

JOB |

Energies

Energy Value Units
SCF Done: -1016.06431496 Eh
Zero-point correction 0.429683 Eh
Thermal correction to Energy 0.451864 Eh
Thermal correction to Enthalpy 0.452808 Eh
Thermal correction to Gibbs Free Energy 0.376182 Eh
Sum of electronic and zero-point Energies -1015.634632 Eh
Sum of electronic and thermal Energies -1015.612451 Eh
Sum of electronic and thermal Enthalpies -1015.611507 Eh
Sum of electronic and thermal Free Energies -1015.688133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7743 3.8941 1.9805 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7351 -151.0799 -151.7617 8.1325 -10.7151 -4.7242

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