GENERAL INFO

Title: 000121889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92245
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: -1667.98935956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5386 -6.0214 3.9401 8.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7773 -166.9344 -178.5328 18.1120 -18.5852 2.6741

JOB |

Energies

Energy Value Units
SCF Done: -1667.98933645 Eh
Zero-point correction 0.436491 Eh
Thermal correction to Energy 0.464204 Eh
Thermal correction to Enthalpy 0.465149 Eh
Thermal correction to Gibbs Free Energy 0.370819 Eh
Sum of electronic and zero-point Energies -1667.552845 Eh
Sum of electronic and thermal Energies -1667.525132 Eh
Sum of electronic and thermal Enthalpies -1667.524188 Eh
Sum of electronic and thermal Free Energies -1667.618517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6366 -6.2768 -3.4182 8.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1831 -164.5613 -176.2780 -18.7297 -16.9864 -1.2412

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