GENERAL INFO

Title: 000255478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO4
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: -660.641641335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2044 -5.5471 -0.0224 5.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7926 -72.9729 -90.4653 -9.2031 0.1514 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -660.641634416 Eh
Zero-point correction 0.142560 Eh
Thermal correction to Energy 0.155941 Eh
Thermal correction to Enthalpy 0.156885 Eh
Thermal correction to Gibbs Free Energy 0.099222 Eh
Sum of electronic and zero-point Energies -660.499075 Eh
Sum of electronic and thermal Energies -660.485694 Eh
Sum of electronic and thermal Enthalpies -660.484749 Eh
Sum of electronic and thermal Free Energies -660.542412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 5.5002 -0.0012 5.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2680 -71.8157 -90.4631 1.5624 -0.0136 0.0196

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