GENERAL INFO

Title: 000155641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 1 F 5 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: -2115.96501169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5230 -4.5714 -5.1187 8.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2378 -191.8133 -194.5076 34.4892 39.4995 -1.4075

JOB |

Energies

Energy Value Units
SCF Done: -2115.96488351 Eh
Zero-point correction 0.277703 Eh
Thermal correction to Energy 0.305140 Eh
Thermal correction to Enthalpy 0.306084 Eh
Thermal correction to Gibbs Free Energy 0.214002 Eh
Sum of electronic and zero-point Energies -2115.687180 Eh
Sum of electronic and thermal Energies -2115.659744 Eh
Sum of electronic and thermal Enthalpies -2115.658800 Eh
Sum of electronic and thermal Free Energies -2115.750882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4263 -6.6522 1.9249 8.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7899 -190.4558 -193.1668 -53.1770 15.4631 2.4627

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