GENERAL INFO

Title: 000294213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Cl3F6NO3
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: -3029.28870435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -2.2110 2.4403 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4506 -222.9805 -205.7314 7.5319 -10.7558 2.9826

JOB |

Energies

Energy Value Units
SCF Done: -3029.28867290 Eh
Zero-point correction 0.328463 Eh
Thermal correction to Energy 0.361086 Eh
Thermal correction to Enthalpy 0.362031 Eh
Thermal correction to Gibbs Free Energy 0.259725 Eh
Sum of electronic and zero-point Energies -3028.960210 Eh
Sum of electronic and thermal Energies -3028.927587 Eh
Sum of electronic and thermal Enthalpies -3028.926642 Eh
Sum of electronic and thermal Free Energies -3029.028947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2935 2.0125 2.6027 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0859 -223.9593 -204.9407 8.9996 9.7851 -4.6594

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