GENERAL INFO

Title: 000063373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 3 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: -1550.75947754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7034 -2.2727 1.2201 3.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3969 -173.4897 -165.1536 10.0154 7.3004 -0.6257

JOB |

Energies

Energy Value Units
SCF Done: -1550.75943891 Eh
Zero-point correction 0.413726 Eh
Thermal correction to Energy 0.437302 Eh
Thermal correction to Enthalpy 0.438246 Eh
Thermal correction to Gibbs Free Energy 0.358663 Eh
Sum of electronic and zero-point Energies -1550.345713 Eh
Sum of electronic and thermal Energies -1550.322137 Eh
Sum of electronic and thermal Enthalpies -1550.321193 Eh
Sum of electronic and thermal Free Energies -1550.400776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9758 -2.1942 0.9160 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6057 -169.5346 -165.1946 11.2364 8.8342 -1.0509

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