GENERAL INFO

Title: 000247861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30Cl2O2
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: -1925.35636943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0799 0.8916 -3.4066 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4044 -163.8376 -178.2414 9.8548 -0.2660 -1.8556

JOB |

Energies

Energy Value Units
SCF Done: -1925.35632063 Eh
Zero-point correction 0.471255 Eh
Thermal correction to Energy 0.497117 Eh
Thermal correction to Enthalpy 0.498061 Eh
Thermal correction to Gibbs Free Energy 0.414835 Eh
Sum of electronic and zero-point Energies -1924.885066 Eh
Sum of electronic and thermal Energies -1924.859204 Eh
Sum of electronic and thermal Enthalpies -1924.858259 Eh
Sum of electronic and thermal Free Energies -1924.941486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2359 0.0817 -3.4236 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3129 -164.9820 -175.5224 8.7612 0.5154 5.3961

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