GENERAL INFO

Title: 000043859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1956.44511157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6001 -2.1399 -0.6503 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1838 -156.1925 -173.0226 -0.0586 4.3207 14.1647

JOB |

Energies

Energy Value Units
SCF Done: -1956.44505141 Eh
Zero-point correction 0.352658 Eh
Thermal correction to Energy 0.378314 Eh
Thermal correction to Enthalpy 0.379258 Eh
Thermal correction to Gibbs Free Energy 0.292094 Eh
Sum of electronic and zero-point Energies -1956.092393 Eh
Sum of electronic and thermal Energies -1956.066737 Eh
Sum of electronic and thermal Enthalpies -1956.065793 Eh
Sum of electronic and thermal Free Energies -1956.152958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 -2.0176 0.3747 3.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9323 -156.5217 -170.5134 2.3099 7.1652 -14.3904

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