GENERAL INFO

Title: 000190014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116713
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: -1983.21484609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 -1.1817 -2.0144 2.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9106 -197.6218 -194.0516 -2.4002 11.7670 -6.3261

JOB |

Energies

Energy Value Units
SCF Done: -1983.21479652 Eh
Zero-point correction 0.355275 Eh
Thermal correction to Energy 0.384284 Eh
Thermal correction to Enthalpy 0.385228 Eh
Thermal correction to Gibbs Free Energy 0.288078 Eh
Sum of electronic and zero-point Energies -1982.859522 Eh
Sum of electronic and thermal Energies -1982.830512 Eh
Sum of electronic and thermal Enthalpies -1982.829568 Eh
Sum of electronic and thermal Free Energies -1982.926718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 1.3067 1.7178 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9729 -199.4712 -189.4630 2.9789 -8.2162 -3.9907

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