GENERAL INFO

Title: 000196778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1495.42838201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3780 1.4125 1.7191 11.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7874 -148.6493 -156.5942 3.4491 -0.6738 -4.5792

JOB |

Energies

Energy Value Units
SCF Done: -1495.42837986 Eh
Zero-point correction 0.394945 Eh
Thermal correction to Energy 0.417817 Eh
Thermal correction to Enthalpy 0.418761 Eh
Thermal correction to Gibbs Free Energy 0.343383 Eh
Sum of electronic and zero-point Energies -1495.033435 Eh
Sum of electronic and thermal Energies -1495.010563 Eh
Sum of electronic and thermal Enthalpies -1495.009619 Eh
Sum of electronic and thermal Free Energies -1495.084997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2004 0.2061 2.9861 11.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0844 -147.1412 -158.4643 -3.2798 4.2185 -2.4799

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