GENERAL INFO

Title: 000009324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1653.15733591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7904 2.9556 0.4589 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0475 -168.8344 -171.2673 4.7944 -27.9171 1.3098

JOB |

Energies

Energy Value Units
SCF Done: -1653.15742603 Eh
Zero-point correction 0.469505 Eh
Thermal correction to Energy 0.497370 Eh
Thermal correction to Enthalpy 0.498314 Eh
Thermal correction to Gibbs Free Energy 0.411704 Eh
Sum of electronic and zero-point Energies -1652.687921 Eh
Sum of electronic and thermal Energies -1652.660056 Eh
Sum of electronic and thermal Enthalpies -1652.659112 Eh
Sum of electronic and thermal Free Energies -1652.745722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9678 -2.7333 0.6753 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6920 -168.0794 -170.4546 1.0632 26.8354 0.2820

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