GENERAL INFO

Title: 000040159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25840
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: -1956.44407729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9128 0.4231 -1.9925 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8622 -175.0286 -168.8411 -8.9075 8.5105 -7.7913

JOB |

Energies

Energy Value Units
SCF Done: -1956.44401855 Eh
Zero-point correction 0.352156 Eh
Thermal correction to Energy 0.378013 Eh
Thermal correction to Enthalpy 0.378957 Eh
Thermal correction to Gibbs Free Energy 0.291079 Eh
Sum of electronic and zero-point Energies -1956.091862 Eh
Sum of electronic and thermal Energies -1956.066006 Eh
Sum of electronic and thermal Enthalpies -1956.065062 Eh
Sum of electronic and thermal Free Energies -1956.152940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 0.5777 2.1541 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9847 -173.6109 -160.5983 5.5325 10.3424 11.6369

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