GENERAL INFO

Title: 000064603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 2 N 1 O 2
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: -2013.99518041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 4.7292 -1.0720 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8245 -185.8621 -181.6446 -18.6286 1.9508 0.7829

JOB |

Energies

Energy Value Units
SCF Done: -2013.99520454 Eh
Zero-point correction 0.407611 Eh
Thermal correction to Energy 0.430072 Eh
Thermal correction to Enthalpy 0.431016 Eh
Thermal correction to Gibbs Free Energy 0.355604 Eh
Sum of electronic and zero-point Energies -2013.587594 Eh
Sum of electronic and thermal Energies -2013.565133 Eh
Sum of electronic and thermal Enthalpies -2013.564189 Eh
Sum of electronic and thermal Free Energies -2013.639601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -4.7315 1.0171 4.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4988 -185.8200 -182.3915 -17.4477 4.0490 2.2143

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