GENERAL INFO

Title: 000006605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 2 O 5
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: -2187.66480886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6285 1.9640 3.2252 8.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9793 -190.9150 -188.8028 -1.2777 14.7122 0.1870

JOB |

Energies

Energy Value Units
SCF Done: -2187.66444280 Eh
Zero-point correction 0.464327 Eh
Thermal correction to Energy 0.494363 Eh
Thermal correction to Enthalpy 0.495307 Eh
Thermal correction to Gibbs Free Energy 0.402534 Eh
Sum of electronic and zero-point Energies -2187.200116 Eh
Sum of electronic and thermal Energies -2187.170080 Eh
Sum of electronic and thermal Enthalpies -2187.169136 Eh
Sum of electronic and thermal Free Energies -2187.261908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6293 -2.3851 2.9206 8.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9138 -190.2740 -188.7103 -0.2603 -14.2971 -1.0212

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