GENERAL INFO

Title: 000051339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 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: -1668.01620657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 -1.4369 1.6123 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3057 -169.8967 -163.3192 1.6198 21.4149 -0.2646

JOB |

Energies

Energy Value Units
SCF Done: -1668.01610785 Eh
Zero-point correction 0.433040 Eh
Thermal correction to Energy 0.461377 Eh
Thermal correction to Enthalpy 0.462321 Eh
Thermal correction to Gibbs Free Energy 0.368930 Eh
Sum of electronic and zero-point Energies -1667.583067 Eh
Sum of electronic and thermal Energies -1667.554731 Eh
Sum of electronic and thermal Enthalpies -1667.553787 Eh
Sum of electronic and thermal Free Energies -1667.647178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4917 0.4734 2.0187 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6514 -167.4714 -163.4489 10.4294 -14.5076 -3.5756

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