GENERAL INFO

Title: 000084983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54621
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: -1083.26287268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -0.1656 1.0410 1.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7273 -153.6341 -142.3824 13.2974 8.8596 9.6549

JOB |

Energies

Energy Value Units
SCF Done: -1083.26286858 Eh
Zero-point correction 0.304118 Eh
Thermal correction to Energy 0.326061 Eh
Thermal correction to Enthalpy 0.327005 Eh
Thermal correction to Gibbs Free Energy 0.250990 Eh
Sum of electronic and zero-point Energies -1082.958750 Eh
Sum of electronic and thermal Energies -1082.936808 Eh
Sum of electronic and thermal Enthalpies -1082.935864 Eh
Sum of electronic and thermal Free Energies -1083.011878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1803 -0.1142 -1.0379 1.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7095 -152.3576 -141.9405 -12.5084 9.2794 -9.8361

Report data Creative Commons License
This HTML file Creative Commons License