GENERAL INFO

Title: 000067098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -976.790534898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9933 -0.1585 2.6069 3.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6145 -138.4018 -145.2608 14.2476 -8.5868 4.9664

JOB |

Energies

Energy Value Units
SCF Done: -976.790500998 Eh
Zero-point correction 0.400841 Eh
Thermal correction to Energy 0.422953 Eh
Thermal correction to Enthalpy 0.423897 Eh
Thermal correction to Gibbs Free Energy 0.349398 Eh
Sum of electronic and zero-point Energies -976.389660 Eh
Sum of electronic and thermal Energies -976.367548 Eh
Sum of electronic and thermal Enthalpies -976.366604 Eh
Sum of electronic and thermal Free Energies -976.441103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 0.0916 2.4661 3.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7220 -135.4210 -143.0378 7.9446 3.7626 -3.4796

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