GENERAL INFO

Title: 000241341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO3
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: -1501.89261688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2868 -0.4201 3.2388 6.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9430 -156.0028 -161.1163 -15.1389 -18.5985 -4.6051

JOB |

Energies

Energy Value Units
SCF Done: -1501.89228381 Eh
Zero-point correction 0.456255 Eh
Thermal correction to Energy 0.480786 Eh
Thermal correction to Enthalpy 0.481730 Eh
Thermal correction to Gibbs Free Energy 0.403512 Eh
Sum of electronic and zero-point Energies -1501.436028 Eh
Sum of electronic and thermal Energies -1501.411498 Eh
Sum of electronic and thermal Enthalpies -1501.410554 Eh
Sum of electronic and thermal Free Energies -1501.488772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3268 0.3903 3.1764 6.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4966 -155.4328 -159.6466 -14.4727 16.3525 3.6500

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