GENERAL INFO

Title: 000156882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 3 F 1 N 3 O 3
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: -2638.07003200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3623 4.7146 -4.5710 7.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9422 -191.7465 -194.7250 -12.4763 40.0065 1.3278

JOB |

Energies

Energy Value Units
SCF Done: -2638.07005133 Eh
Zero-point correction 0.291743 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.226154 Eh
Sum of electronic and zero-point Energies -2637.778309 Eh
Sum of electronic and thermal Energies -2637.750857 Eh
Sum of electronic and thermal Enthalpies -2637.749913 Eh
Sum of electronic and thermal Free Energies -2637.843898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1476 6.5194 1.5631 7.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0377 -191.1513 -192.3012 34.5413 28.5057 -1.2617

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