GENERAL INFO

Title: 000103954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 O 4
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: -699.900894567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5861 -0.0017 1.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9588 -109.7900 -96.0870 0.0007 -1.1886 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -699.900898523 Eh
Zero-point correction 0.170385 Eh
Thermal correction to Energy 0.185852 Eh
Thermal correction to Enthalpy 0.186796 Eh
Thermal correction to Gibbs Free Energy 0.125214 Eh
Sum of electronic and zero-point Energies -699.730514 Eh
Sum of electronic and thermal Energies -699.715047 Eh
Sum of electronic and thermal Enthalpies -699.714102 Eh
Sum of electronic and thermal Free Energies -699.775684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5862 0.0016 1.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9160 -112.1844 -96.1297 0.0001 -0.0002 -0.0040

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