GENERAL INFO

Title: 000022949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 6 Br 4 Cl 2 O 5
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: -2113.87367790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7632 0.6090 -5.1655 5.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6913 -217.7765 -235.9916 -9.1515 -0.3166 -19.0345

JOB |

Energies

Energy Value Units
SCF Done: -2113.87367998 Eh
Zero-point correction 0.206481 Eh
Thermal correction to Energy 0.234728 Eh
Thermal correction to Enthalpy 0.235673 Eh
Thermal correction to Gibbs Free Energy 0.143122 Eh
Sum of electronic and zero-point Energies -2113.667199 Eh
Sum of electronic and thermal Energies -2113.638952 Eh
Sum of electronic and thermal Enthalpies -2113.638007 Eh
Sum of electronic and thermal Free Energies -2113.730558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7173 0.7062 5.1689 5.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6306 -216.3117 -236.8759 9.9144 -0.3062 21.5788

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