GENERAL INFO

Title: 000025293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 F 4 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: -1914.34801353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1596 2.7803 -3.9243 9.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0739 -177.7631 -178.7667 6.4520 -2.4452 -3.9034

JOB |

Energies

Energy Value Units
SCF Done: -1914.34797059 Eh
Zero-point correction 0.395314 Eh
Thermal correction to Energy 0.423674 Eh
Thermal correction to Enthalpy 0.424618 Eh
Thermal correction to Gibbs Free Energy 0.331342 Eh
Sum of electronic and zero-point Energies -1913.952657 Eh
Sum of electronic and thermal Energies -1913.924296 Eh
Sum of electronic and thermal Enthalpies -1913.923352 Eh
Sum of electronic and thermal Free Energies -1914.016629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1790 -4.5924 1.3144 9.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1633 -174.7725 -181.7827 -5.1927 -5.1537 -1.5610

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