GENERAL INFO

Title: 000265269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO4
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: -699.923247499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -0.9593 -0.2329 0.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8235 -88.8380 -97.8640 5.7838 -6.6186 4.0736

JOB |

Energies

Energy Value Units
SCF Done: -699.923252643 Eh
Zero-point correction 0.172152 Eh
Thermal correction to Energy 0.186565 Eh
Thermal correction to Enthalpy 0.187509 Eh
Thermal correction to Gibbs Free Energy 0.127506 Eh
Sum of electronic and zero-point Energies -699.751101 Eh
Sum of electronic and thermal Energies -699.736687 Eh
Sum of electronic and thermal Enthalpies -699.735743 Eh
Sum of electronic and thermal Free Energies -699.795747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 0.9446 0.2768 0.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7521 -90.3969 -98.0081 -8.2292 5.8343 5.4165

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