GENERAL INFO

Title: 000196706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 Cl 1 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: -1766.26698244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -2.3974 0.3746 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5795 -178.2211 -187.2359 8.9363 36.9220 -2.8929

JOB |

Energies

Energy Value Units
SCF Done: -1766.26707744 Eh
Zero-point correction 0.477594 Eh
Thermal correction to Energy 0.506388 Eh
Thermal correction to Enthalpy 0.507332 Eh
Thermal correction to Gibbs Free Energy 0.420202 Eh
Sum of electronic and zero-point Energies -1765.789484 Eh
Sum of electronic and thermal Energies -1765.760690 Eh
Sum of electronic and thermal Enthalpies -1765.759746 Eh
Sum of electronic and thermal Free Energies -1765.846876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5673 -2.3925 -0.1502 2.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8638 -178.2292 -185.4644 -9.7938 35.5842 3.9304

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