GENERAL INFO

Title: 000033584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 F 3 N 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: -1847.75856471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9332 0.4927 -3.2721 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2741 -158.9091 -171.0477 -16.3626 2.8046 2.8432

JOB |

Energies

Energy Value Units
SCF Done: -1847.75855074 Eh
Zero-point correction 0.326479 Eh
Thermal correction to Energy 0.352721 Eh
Thermal correction to Enthalpy 0.353666 Eh
Thermal correction to Gibbs Free Energy 0.265696 Eh
Sum of electronic and zero-point Energies -1847.432072 Eh
Sum of electronic and thermal Energies -1847.405829 Eh
Sum of electronic and thermal Enthalpies -1847.404885 Eh
Sum of electronic and thermal Free Energies -1847.492855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 -0.2818 -3.1984 3.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7770 -153.7396 -170.0200 -9.1274 1.9951 -1.2743

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