GENERAL INFO

Title: 000188088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1848.91549403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9483 0.6966 -1.8801 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0472 -176.7017 -167.5387 -22.1444 8.1838 0.6459

JOB |

Energies

Energy Value Units
SCF Done: -1848.91543635 Eh
Zero-point correction 0.346924 Eh
Thermal correction to Energy 0.374295 Eh
Thermal correction to Enthalpy 0.375239 Eh
Thermal correction to Gibbs Free Energy 0.283830 Eh
Sum of electronic and zero-point Energies -1848.568512 Eh
Sum of electronic and thermal Energies -1848.541142 Eh
Sum of electronic and thermal Enthalpies -1848.540197 Eh
Sum of electronic and thermal Free Energies -1848.631606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9598 1.2279 -1.5645 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5663 -163.0609 -172.4551 -16.3724 14.6365 1.1418

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