GENERAL INFO

Title: 000092709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 4 Br 10 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: -1197.76764027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 4.7022 -0.0025 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2570 -254.8632 -284.2669 -0.0098 -4.5912 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1197.76748870 Eh
Zero-point correction 0.179698 Eh
Thermal correction to Energy 0.215707 Eh
Thermal correction to Enthalpy 0.216651 Eh
Thermal correction to Gibbs Free Energy 0.097397 Eh
Sum of electronic and zero-point Energies -1197.587791 Eh
Sum of electronic and thermal Energies -1197.551782 Eh
Sum of electronic and thermal Enthalpies -1197.550838 Eh
Sum of electronic and thermal Free Energies -1197.670092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 4.7021 -0.0036 4.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8151 -247.9015 -284.7142 -0.0108 -4.2124 -0.0144

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