GENERAL INFO

Title: 000189448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 F 3 N 2 O 5
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: -1938.85311283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7299 -1.1093 -1.0972 3.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8309 -165.3519 -176.9896 -0.4900 7.5575 2.8562

JOB |

Energies

Energy Value Units
SCF Done: -1938.85320039 Eh
Zero-point correction 0.317254 Eh
Thermal correction to Energy 0.344462 Eh
Thermal correction to Enthalpy 0.345406 Eh
Thermal correction to Gibbs Free Energy 0.256596 Eh
Sum of electronic and zero-point Energies -1938.535947 Eh
Sum of electronic and thermal Energies -1938.508739 Eh
Sum of electronic and thermal Enthalpies -1938.507794 Eh
Sum of electronic and thermal Free Energies -1938.596605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6143 1.4212 -1.0134 3.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3345 -164.3768 -176.4923 -1.6408 -5.3272 -1.1607

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