GENERAL INFO

Title: /HFIPP A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5045
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C15H5Co2F18O7P
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -6004.39510014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7211 0.1423 1.1835 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7176 -261.3236 -260.0961 -1.0693 -6.6162 0.9788

JOB |

Energies

Energy Value Units
SCF Done: -6004.39510014 Eh
Zero-point correction 0.228347 Eh
Thermal correction to Energy 0.272127 Eh
Thermal correction to Enthalpy 0.273071 Eh
Thermal correction to Gibbs Free Energy 0.147457 Eh
Sum of electronic and zero-point Energies -6004.166753 Eh
Sum of electronic and thermal Energies -6004.122973 Eh
Sum of electronic and thermal Enthalpies -6004.122029 Eh
Sum of electronic and thermal Free Energies -6004.247643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7211 0.1423 1.1835 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7176 -261.3236 -260.0961 -1.0693 -6.6163 0.9788

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