GENERAL INFO

Title: 000299809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO4
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: -623.803379043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5142 -0.0226 2.6588 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0121 -98.7266 -80.8283 5.7009 -4.8233 6.0862

JOB |

Energies

Energy Value Units
SCF Done: -623.803328526 Eh
Zero-point correction 0.163662 Eh
Thermal correction to Energy 0.175211 Eh
Thermal correction to Enthalpy 0.176155 Eh
Thermal correction to Gibbs Free Energy 0.124197 Eh
Sum of electronic and zero-point Energies -623.639666 Eh
Sum of electronic and thermal Energies -623.628118 Eh
Sum of electronic and thermal Enthalpies -623.627174 Eh
Sum of electronic and thermal Free Energies -623.679132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6666 -2.9454 2.3081 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5851 -101.0125 -80.4635 -5.5667 2.3800 8.1347

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