GENERAL INFO

Title: 000122020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1686.64087189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 -1.2812 0.8792 1.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6723 -148.9889 -163.9235 17.1513 7.9355 -18.0983

JOB |

Energies

Energy Value Units
SCF Done: -1686.64081384 Eh
Zero-point correction 0.400541 Eh
Thermal correction to Energy 0.427500 Eh
Thermal correction to Enthalpy 0.428445 Eh
Thermal correction to Gibbs Free Energy 0.335213 Eh
Sum of electronic and zero-point Energies -1686.240272 Eh
Sum of electronic and thermal Energies -1686.213313 Eh
Sum of electronic and thermal Enthalpies -1686.212369 Eh
Sum of electronic and thermal Free Energies -1686.305601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 1.3270 -0.8950 1.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6937 -142.1772 -163.6805 -7.7525 -12.4905 -15.4690

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