GENERAL INFO

Title: 000071387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 F 1 O 4
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: -1713.03720253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2415 -5.4890 -1.7018 6.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5268 -167.3970 -174.3838 11.3925 -24.5167 2.8671

JOB |

Energies

Energy Value Units
SCF Done: -1713.03714203 Eh
Zero-point correction 0.433126 Eh
Thermal correction to Energy 0.460100 Eh
Thermal correction to Enthalpy 0.461044 Eh
Thermal correction to Gibbs Free Energy 0.377216 Eh
Sum of electronic and zero-point Energies -1712.604016 Eh
Sum of electronic and thermal Energies -1712.577042 Eh
Sum of electronic and thermal Enthalpies -1712.576098 Eh
Sum of electronic and thermal Free Energies -1712.659926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8982 5.8520 0.4579 6.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7083 -165.5308 -175.1161 1.0927 26.4106 -0.2761

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