GENERAL INFO

Title: 000020166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1533.32134451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0676 -1.7805 -4.3370 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7829 -159.9628 -161.2745 -16.4696 2.8370 -11.1188

JOB |

Energies

Energy Value Units
SCF Done: -1533.32138597 Eh
Zero-point correction 0.342186 Eh
Thermal correction to Energy 0.365382 Eh
Thermal correction to Enthalpy 0.366326 Eh
Thermal correction to Gibbs Free Energy 0.286924 Eh
Sum of electronic and zero-point Energies -1532.979200 Eh
Sum of electronic and thermal Energies -1532.956004 Eh
Sum of electronic and thermal Enthalpies -1532.955060 Eh
Sum of electronic and thermal Free Energies -1533.034462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.0848 -4.1938 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1425 -160.5995 -160.8073 -17.5202 -2.8907 11.4366

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