GENERAL INFO

Title: 000260706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28Cl2O4
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: -2074.45075597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 4.3476 2.8999 5.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9353 -176.5534 -184.8512 -13.9915 16.2835 0.6648

JOB |

Energies

Energy Value Units
SCF Done: -2074.45062464 Eh
Zero-point correction 0.454147 Eh
Thermal correction to Energy 0.482391 Eh
Thermal correction to Enthalpy 0.483336 Eh
Thermal correction to Gibbs Free Energy 0.397238 Eh
Sum of electronic and zero-point Energies -2073.996478 Eh
Sum of electronic and thermal Energies -2073.968233 Eh
Sum of electronic and thermal Enthalpies -2073.967289 Eh
Sum of electronic and thermal Free Energies -2074.053386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3071 3.7942 3.6247 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7021 -175.9339 -184.7645 -16.2505 14.7303 2.7029

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