GENERAL INFO

Title: 000040325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1918.38004228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6123 1.2537 -1.2397 3.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3974 -157.5600 -160.9251 -3.4877 -2.8996 2.6949

JOB |

Energies

Energy Value Units
SCF Done: -1918.37996475 Eh
Zero-point correction 0.347366 Eh
Thermal correction to Energy 0.371421 Eh
Thermal correction to Enthalpy 0.372365 Eh
Thermal correction to Gibbs Free Energy 0.289553 Eh
Sum of electronic and zero-point Energies -1918.032599 Eh
Sum of electronic and thermal Energies -1918.008544 Eh
Sum of electronic and thermal Enthalpies -1918.007600 Eh
Sum of electronic and thermal Free Energies -1918.090411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 1.8995 -1.0031 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2183 -157.7510 -159.1424 0.6423 -4.6005 1.9225

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