GENERAL INFO

Title: 000020248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 F 1 N 2 O 3
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: -1668.82438510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1045 -2.2655 -0.3183 3.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4826 -175.3712 -154.6950 11.1048 22.4510 -12.9726

JOB |

Energies

Energy Value Units
SCF Done: -1668.82435937 Eh
Zero-point correction 0.385767 Eh
Thermal correction to Energy 0.412381 Eh
Thermal correction to Enthalpy 0.413325 Eh
Thermal correction to Gibbs Free Energy 0.322055 Eh
Sum of electronic and zero-point Energies -1668.438592 Eh
Sum of electronic and thermal Energies -1668.411978 Eh
Sum of electronic and thermal Enthalpies -1668.411034 Eh
Sum of electronic and thermal Free Energies -1668.502304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3796 2.9048 -0.8777 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3076 -167.1833 -155.0202 7.3944 -25.0792 8.8115

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