GENERAL INFO

Title: 000198023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 2 O 4
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: -2073.29290671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5038 1.2206 2.5818 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3168 -180.1176 -175.4287 5.3117 -23.1833 5.7500

JOB |

Energies

Energy Value Units
SCF Done: -2073.29283782 Eh
Zero-point correction 0.433145 Eh
Thermal correction to Energy 0.460517 Eh
Thermal correction to Enthalpy 0.461461 Eh
Thermal correction to Gibbs Free Energy 0.375833 Eh
Sum of electronic and zero-point Energies -2072.859693 Eh
Sum of electronic and thermal Energies -2072.832321 Eh
Sum of electronic and thermal Enthalpies -2072.831377 Eh
Sum of electronic and thermal Free Energies -2072.917004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 -0.7771 2.6728 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2219 -180.4128 -174.1598 2.5785 23.4732 -3.7295

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