GENERAL INFO

Title: 000222637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26Cl2O3
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: -1921.99151698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5766 -1.4319 0.2808 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6542 -160.1391 -166.3503 -1.2953 -0.6827 1.0394

JOB |

Energies

Energy Value Units
SCF Done: -1921.99147409 Eh
Zero-point correction 0.416165 Eh
Thermal correction to Energy 0.441146 Eh
Thermal correction to Enthalpy 0.442090 Eh
Thermal correction to Gibbs Free Energy 0.358940 Eh
Sum of electronic and zero-point Energies -1921.575309 Eh
Sum of electronic and thermal Energies -1921.550328 Eh
Sum of electronic and thermal Enthalpies -1921.549384 Eh
Sum of electronic and thermal Free Energies -1921.632534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5654 -1.2655 0.7802 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6492 -161.2948 -165.0723 -0.0895 -2.4714 -2.9157

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