GENERAL INFO

Title: 000293248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO5
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: -1005.72512301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 7.1862 -2.8307 7.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9737 -150.2680 -129.7432 15.6093 22.8280 -3.8073

JOB |

Energies

Energy Value Units
SCF Done: -1005.72511130 Eh
Zero-point correction 0.253342 Eh
Thermal correction to Energy 0.273259 Eh
Thermal correction to Enthalpy 0.274204 Eh
Thermal correction to Gibbs Free Energy 0.202329 Eh
Sum of electronic and zero-point Energies -1005.471769 Eh
Sum of electronic and thermal Energies -1005.451852 Eh
Sum of electronic and thermal Enthalpies -1005.450908 Eh
Sum of electronic and thermal Free Energies -1005.522782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4811 -3.8788 -6.7570 7.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7978 -137.9793 -131.5942 34.5365 -2.4282 -12.0440

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