GENERAL INFO

Title: 000084995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54599
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: -1083.26511217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8916 2.5658 0.2173 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2072 -148.9236 -137.4479 3.3891 -11.4747 4.8694

JOB |

Energies

Energy Value Units
SCF Done: -1083.26508009 Eh
Zero-point correction 0.304689 Eh
Thermal correction to Energy 0.326388 Eh
Thermal correction to Enthalpy 0.327332 Eh
Thermal correction to Gibbs Free Energy 0.252134 Eh
Sum of electronic and zero-point Energies -1082.960391 Eh
Sum of electronic and thermal Energies -1082.938693 Eh
Sum of electronic and thermal Enthalpies -1082.937748 Eh
Sum of electronic and thermal Free Energies -1083.012946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 -2.2482 -1.1424 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6395 -141.2028 -144.1646 -2.5305 11.3487 -6.9285

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