GENERAL INFO

Title: 000071101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 1 F 1 N 2 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: -1749.44799582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4962 -2.4071 1.0656 2.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7726 -186.0496 -179.7934 8.5383 -15.3847 -5.4582

JOB |

Energies

Energy Value Units
SCF Done: -1749.44794361 Eh
Zero-point correction 0.469945 Eh
Thermal correction to Energy 0.499539 Eh
Thermal correction to Enthalpy 0.500484 Eh
Thermal correction to Gibbs Free Energy 0.405287 Eh
Sum of electronic and zero-point Energies -1748.977999 Eh
Sum of electronic and thermal Energies -1748.948404 Eh
Sum of electronic and thermal Enthalpies -1748.947460 Eh
Sum of electronic and thermal Free Energies -1749.042656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 2.2942 1.2934 2.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0785 -186.3224 -179.1198 6.2389 16.0936 5.0920

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