GENERAL INFO

Title: 000193690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 Cl 1 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: -1654.36606849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6331 -2.5793 -2.4871 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1775 -173.1580 -177.0019 -10.4144 30.6705 1.8111

JOB |

Energies

Energy Value Units
SCF Done: -1654.36599665 Eh
Zero-point correction 0.492879 Eh
Thermal correction to Energy 0.520109 Eh
Thermal correction to Enthalpy 0.521053 Eh
Thermal correction to Gibbs Free Energy 0.436768 Eh
Sum of electronic and zero-point Energies -1653.873117 Eh
Sum of electronic and thermal Energies -1653.845888 Eh
Sum of electronic and thermal Enthalpies -1653.844944 Eh
Sum of electronic and thermal Free Energies -1653.929229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9406 -1.9724 -2.8009 3.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5871 -175.9238 -172.8842 -20.3333 24.0283 3.3341

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