GENERAL INFO

Title: 000091743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 3 N 1 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: -1924.04014404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1302 -2.8293 -0.2915 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9732 -175.7546 -169.8906 -25.0326 -4.1388 -8.9477

JOB |

Energies

Energy Value Units
SCF Done: -1924.04015894 Eh
Zero-point correction 0.350281 Eh
Thermal correction to Energy 0.379623 Eh
Thermal correction to Enthalpy 0.380568 Eh
Thermal correction to Gibbs Free Energy 0.283379 Eh
Sum of electronic and zero-point Energies -1923.689878 Eh
Sum of electronic and thermal Energies -1923.660535 Eh
Sum of electronic and thermal Enthalpies -1923.659591 Eh
Sum of electronic and thermal Free Energies -1923.756780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6096 2.7539 -2.5737 6.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4156 -160.6242 -180.2878 -12.1714 20.8398 -0.5244

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