GENERAL INFO

Title: 000109597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1497.03420904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9233 0.5551 1.0333 7.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1557 -156.2987 -135.0578 -19.5934 9.4615 -17.3881

JOB |

Energies

Energy Value Units
SCF Done: -1497.03420596 Eh
Zero-point correction 0.429406 Eh
Thermal correction to Energy 0.455815 Eh
Thermal correction to Enthalpy 0.456759 Eh
Thermal correction to Gibbs Free Energy 0.370762 Eh
Sum of electronic and zero-point Energies -1496.604800 Eh
Sum of electronic and thermal Energies -1496.578391 Eh
Sum of electronic and thermal Enthalpies -1496.577447 Eh
Sum of electronic and thermal Free Energies -1496.663444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9843 0.8354 -1.0668 8.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8388 -124.4456 -165.8402 18.9198 14.0284 1.2930

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