GENERAL INFO

Title: 000190070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -2036.42615048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0436 -0.7084 -2.7719 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7345 -185.9379 -169.2660 7.0107 -1.6913 8.1194

JOB |

Energies

Energy Value Units
SCF Done: -2036.42617362 Eh
Zero-point correction 0.449148 Eh
Thermal correction to Energy 0.478204 Eh
Thermal correction to Enthalpy 0.479148 Eh
Thermal correction to Gibbs Free Energy 0.389073 Eh
Sum of electronic and zero-point Energies -2035.977026 Eh
Sum of electronic and thermal Energies -2035.947969 Eh
Sum of electronic and thermal Enthalpies -2035.947025 Eh
Sum of electronic and thermal Free Energies -2036.037101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 -0.7335 -2.7750 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4896 -185.8298 -169.8530 7.2827 -1.3821 8.5118

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