GENERAL INFO

Title: 000114992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1689.05234379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8362 -0.8477 1.0823 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9553 -170.6488 -167.8299 -6.5504 25.5393 0.1542

JOB |

Energies

Energy Value Units
SCF Done: -1689.05240762 Eh
Zero-point correction 0.445629 Eh
Thermal correction to Energy 0.473260 Eh
Thermal correction to Enthalpy 0.474204 Eh
Thermal correction to Gibbs Free Energy 0.388213 Eh
Sum of electronic and zero-point Energies -1688.606779 Eh
Sum of electronic and thermal Energies -1688.579148 Eh
Sum of electronic and thermal Enthalpies -1688.578204 Eh
Sum of electronic and thermal Free Energies -1688.664194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8677 -0.4592 1.1752 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5922 -171.7580 -167.2186 -11.8842 24.7695 1.8556

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