GENERAL INFO

Title: 000020094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 F 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: -1651.06916828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1813 -1.5637 -4.8360 5.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3364 -161.4291 -176.7917 -11.6643 -5.8308 -10.4936

JOB |

Energies

Energy Value Units
SCF Done: -1651.06918310 Eh
Zero-point correction 0.425336 Eh
Thermal correction to Energy 0.452447 Eh
Thermal correction to Enthalpy 0.453391 Eh
Thermal correction to Gibbs Free Energy 0.365124 Eh
Sum of electronic and zero-point Energies -1650.643847 Eh
Sum of electronic and thermal Energies -1650.616736 Eh
Sum of electronic and thermal Enthalpies -1650.615792 Eh
Sum of electronic and thermal Free Energies -1650.704060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 -1.6226 -4.8166 5.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3751 -158.2199 -177.2993 -8.5869 -7.8817 -10.0731

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