GENERAL INFO

Title: 000206165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClFN2
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: -1437.40161818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 0.7818 -0.2465 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0531 -129.5881 -145.9818 17.6772 3.6842 -2.1042

JOB |

Energies

Energy Value Units
SCF Done: -1437.40162000 Eh
Zero-point correction 0.261529 Eh
Thermal correction to Energy 0.280150 Eh
Thermal correction to Enthalpy 0.281094 Eh
Thermal correction to Gibbs Free Energy 0.213001 Eh
Sum of electronic and zero-point Energies -1437.140091 Eh
Sum of electronic and thermal Energies -1437.121470 Eh
Sum of electronic and thermal Enthalpies -1437.120526 Eh
Sum of electronic and thermal Free Energies -1437.188619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -0.4815 0.0634 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6323 -124.2865 -146.8164 -14.7924 -4.7124 -1.9294

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