GENERAL INFO

Title: 000020021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 F 1 N 3 O 1
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: -1573.77131696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8797 0.0999 -0.8471 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8509 -158.4913 -170.5673 14.1629 11.1487 -3.7654

JOB |

Energies

Energy Value Units
SCF Done: -1573.77132631 Eh
Zero-point correction 0.393751 Eh
Thermal correction to Energy 0.418409 Eh
Thermal correction to Enthalpy 0.419353 Eh
Thermal correction to Gibbs Free Energy 0.337725 Eh
Sum of electronic and zero-point Energies -1573.377575 Eh
Sum of electronic and thermal Energies -1573.352918 Eh
Sum of electronic and thermal Enthalpies -1573.351973 Eh
Sum of electronic and thermal Free Energies -1573.433601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8058 0.7193 -0.6944 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3565 -147.6916 -168.0496 13.6853 11.6613 0.4751

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