GENERAL INFO

Title: 000289617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrO4
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: -663.008103643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5621 4.6266 0.6150 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4291 -94.0741 -91.1649 6.3504 0.3637 -4.0106

JOB |

Energies

Energy Value Units
SCF Done: -663.008103467 Eh
Zero-point correction 0.185291 Eh
Thermal correction to Energy 0.201633 Eh
Thermal correction to Enthalpy 0.202577 Eh
Thermal correction to Gibbs Free Energy 0.137564 Eh
Sum of electronic and zero-point Energies -662.822812 Eh
Sum of electronic and thermal Energies -662.806471 Eh
Sum of electronic and thermal Enthalpies -662.805526 Eh
Sum of electronic and thermal Free Energies -662.870540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1667 4.4167 -0.1477 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5960 -88.0237 -90.0873 5.0746 -0.1352 -2.6803

Report data Creative Commons License
This HTML file Creative Commons License