GENERAL INFO

Title: 000246019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5Cl4F3N2O2P
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: -2930.24922808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -1.0732 -0.7417 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1556 -133.4646 -131.2191 -2.9547 -4.3110 -1.4657

JOB |

Energies

Energy Value Units
SCF Done: -2930.24916377 Eh
Zero-point correction 0.058234 Eh
Thermal correction to Energy 0.075935 Eh
Thermal correction to Enthalpy 0.076879 Eh
Thermal correction to Gibbs Free Energy 0.008843 Eh
Sum of electronic and zero-point Energies -2930.190930 Eh
Sum of electronic and thermal Energies -2930.173229 Eh
Sum of electronic and thermal Enthalpies -2930.172285 Eh
Sum of electronic and thermal Free Energies -2930.240321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1176 -0.8909 0.8728 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8728 -133.2793 -132.0708 2.2433 -4.3633 2.1350

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