GENERAL INFO

Title: 000210406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 F 3 N 2 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: -2172.67243940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 -2.7925 -0.6569 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2855 -169.2959 -162.7434 -1.2967 10.0828 -16.3487

JOB |

Energies

Energy Value Units
SCF Done: -2172.67244524 Eh
Zero-point correction 0.284973 Eh
Thermal correction to Energy 0.309340 Eh
Thermal correction to Enthalpy 0.310284 Eh
Thermal correction to Gibbs Free Energy 0.226500 Eh
Sum of electronic and zero-point Energies -2172.387472 Eh
Sum of electronic and thermal Energies -2172.363105 Eh
Sum of electronic and thermal Enthalpies -2172.362161 Eh
Sum of electronic and thermal Free Energies -2172.445946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6894 1.8076 -2.2234 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5161 -152.0635 -181.2289 -9.9280 -10.2101 6.9129

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