GENERAL INFO

Title: 000156248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 F 3 N 1 O 7
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: -2073.05505663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8042 3.3818 3.7479 5.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3582 -166.0314 -183.2559 -13.3649 -18.5488 -0.9023

JOB |

Energies

Energy Value Units
SCF Done: -2073.05510253 Eh
Zero-point correction 0.335557 Eh
Thermal correction to Energy 0.366127 Eh
Thermal correction to Enthalpy 0.367071 Eh
Thermal correction to Gibbs Free Energy 0.269286 Eh
Sum of electronic and zero-point Energies -2072.719546 Eh
Sum of electronic and thermal Energies -2072.688975 Eh
Sum of electronic and thermal Enthalpies -2072.688031 Eh
Sum of electronic and thermal Free Energies -2072.785817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 4.1145 4.0212 5.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4875 -165.5426 -177.2306 12.5367 -3.4359 2.9332

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