GENERAL INFO

Title: 000188060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 2 Cl 2 O 3
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: -1983.21472945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2126 0.7261 2.1155 2.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8851 -189.3384 -202.7866 -8.1157 -5.0859 11.2500

JOB |

Energies

Energy Value Units
SCF Done: -1983.21455855 Eh
Zero-point correction 0.354634 Eh
Thermal correction to Energy 0.382962 Eh
Thermal correction to Enthalpy 0.383906 Eh
Thermal correction to Gibbs Free Energy 0.291103 Eh
Sum of electronic and zero-point Energies -1982.859925 Eh
Sum of electronic and thermal Energies -1982.831596 Eh
Sum of electronic and thermal Enthalpies -1982.830652 Eh
Sum of electronic and thermal Free Energies -1982.923456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 0.4570 2.1557 2.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0862 -194.6688 -196.2446 -5.4661 -5.7368 12.5010

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