GENERAL INFO

Title: 000033783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1613.03835228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1787 4.9855 -0.7699 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4616 -152.1772 -169.0065 -3.3926 -5.6057 7.2137

JOB |

Energies

Energy Value Units
SCF Done: -1613.03831912 Eh
Zero-point correction 0.422265 Eh
Thermal correction to Energy 0.448014 Eh
Thermal correction to Enthalpy 0.448958 Eh
Thermal correction to Gibbs Free Energy 0.362479 Eh
Sum of electronic and zero-point Energies -1612.616055 Eh
Sum of electronic and thermal Energies -1612.590306 Eh
Sum of electronic and thermal Enthalpies -1612.589361 Eh
Sum of electronic and thermal Free Energies -1612.675840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8625 5.2322 1.1170 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6379 -150.5979 -170.2348 -2.1343 -4.6430 -6.2807

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