GENERAL INFO

Title: 000194987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 N 3 O 3
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: -1703.39170264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3831 5.8304 -5.1141 7.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7743 -171.6761 -183.3352 -20.8863 13.4120 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -1703.39167930 Eh
Zero-point correction 0.465734 Eh
Thermal correction to Energy 0.494682 Eh
Thermal correction to Enthalpy 0.495626 Eh
Thermal correction to Gibbs Free Energy 0.401855 Eh
Sum of electronic and zero-point Energies -1702.925946 Eh
Sum of electronic and thermal Energies -1702.896998 Eh
Sum of electronic and thermal Enthalpies -1702.896054 Eh
Sum of electronic and thermal Free Energies -1702.989824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 2.0024 7.4800 7.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3702 -177.4449 -177.0540 7.7639 21.4394 2.0428

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