GENERAL INFO

Title: 000096549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 F 1 N 2
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: -1864.68193620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 -1.3381 0.3415 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2739 -162.7619 -153.2618 2.1271 4.2475 -2.9047

JOB |

Energies

Energy Value Units
SCF Done: -1864.68190582 Eh
Zero-point correction 0.355647 Eh
Thermal correction to Energy 0.380357 Eh
Thermal correction to Enthalpy 0.381301 Eh
Thermal correction to Gibbs Free Energy 0.296529 Eh
Sum of electronic and zero-point Energies -1864.326259 Eh
Sum of electronic and thermal Energies -1864.301549 Eh
Sum of electronic and thermal Enthalpies -1864.300604 Eh
Sum of electronic and thermal Free Energies -1864.385376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6211 -1.3325 0.0293 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1865 -160.4183 -155.5006 -1.3425 5.0783 5.0740

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