GENERAL INFO

Title: 000262348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168521
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: -699.857603267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8514 -0.9521 0.4069 5.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4995 -99.8024 -97.1381 -13.4542 -2.7685 -3.1108

JOB |

Energies

Energy Value Units
SCF Done: -699.857604882 Eh
Zero-point correction 0.167912 Eh
Thermal correction to Energy 0.183848 Eh
Thermal correction to Enthalpy 0.184793 Eh
Thermal correction to Gibbs Free Energy 0.121370 Eh
Sum of electronic and zero-point Energies -699.689693 Eh
Sum of electronic and thermal Energies -699.673756 Eh
Sum of electronic and thermal Enthalpies -699.672812 Eh
Sum of electronic and thermal Free Energies -699.736235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6186 -1.1896 1.5253 5.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7859 -109.6808 -95.9175 -9.2991 -2.8905 4.7486

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