GENERAL INFO

Title: 000257420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29BrO3
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: -979.184624483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 -0.2987 -2.7872 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4837 -149.2208 -152.8001 10.8379 3.4114 4.5056

JOB |

Energies

Energy Value Units
SCF Done: -979.184801982 Eh
Zero-point correction 0.449524 Eh
Thermal correction to Energy 0.470861 Eh
Thermal correction to Enthalpy 0.471805 Eh
Thermal correction to Gibbs Free Energy 0.401818 Eh
Sum of electronic and zero-point Energies -978.735278 Eh
Sum of electronic and thermal Energies -978.713941 Eh
Sum of electronic and thermal Enthalpies -978.712997 Eh
Sum of electronic and thermal Free Energies -978.782984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1838 1.8110 2.0274 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8751 -143.8648 -155.5252 -8.1854 5.0057 0.6053

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