GENERAL INFO

Title: 000117606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 O 6
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: -1083.27617779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3338 2.5942 -0.7215 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7484 -143.2870 -145.8055 2.6404 0.4195 3.9257

JOB |

Energies

Energy Value Units
SCF Done: -1083.27611671 Eh
Zero-point correction 0.305649 Eh
Thermal correction to Energy 0.327114 Eh
Thermal correction to Enthalpy 0.328058 Eh
Thermal correction to Gibbs Free Energy 0.253735 Eh
Sum of electronic and zero-point Energies -1082.970468 Eh
Sum of electronic and thermal Energies -1082.949003 Eh
Sum of electronic and thermal Enthalpies -1082.948059 Eh
Sum of electronic and thermal Free Energies -1083.022382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4769 -2.5085 0.7460 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8054 -142.5339 -145.7125 0.3609 -0.3980 3.9694

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