GENERAL INFO

Title: 000292350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl2F6NO3
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: -2221.41782549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 -0.3879 -1.3749 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9978 -155.7863 -145.0225 -12.4437 -19.2034 2.5886

JOB |

Energies

Energy Value Units
SCF Done: -2221.41774571 Eh
Zero-point correction 0.175493 Eh
Thermal correction to Energy 0.198115 Eh
Thermal correction to Enthalpy 0.199059 Eh
Thermal correction to Gibbs Free Energy 0.118674 Eh
Sum of electronic and zero-point Energies -2221.242252 Eh
Sum of electronic and thermal Energies -2221.219631 Eh
Sum of electronic and thermal Enthalpies -2221.218687 Eh
Sum of electronic and thermal Free Energies -2221.299072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5553 -0.4479 1.3574 1.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0662 -157.5696 -144.7514 11.7715 -19.3777 -1.4595

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