GENERAL INFO

Title: 2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478730
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H14CoF6N2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD RM06L RM06 RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2896.28050415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4556 -0.0715 2.4232 2.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4714 -131.4097 -162.6863 0.2303 -0.6647 -0.8276

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Energies

Energy Value Units
SCF Done: -2896.28050415 Eh
Zero-point correction 0.296164 Eh
Thermal correction to Energy 0.321457 Eh
Thermal correction to Enthalpy 0.322401 Eh
Thermal correction to Gibbs Free Energy 0.238830 Eh
Sum of electronic and zero-point Energies -2895.984340 Eh
Sum of electronic and thermal Energies -2895.959047 Eh
Sum of electronic and thermal Enthalpies -2895.958103 Eh
Sum of electronic and thermal Free Energies -2896.041674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4556 -0.0715 2.4232 2.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4714 -131.4097 -162.6863 0.2303 -0.6647 -0.8276

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Energies

Energy Value Units
SCF Done: -2898.18916614 Eh

Energy Value Units
HF -2898.1891661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6079 -0.0354 0.6302 6.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6631 -131.8338 -164.3323 0.0111 -0.8068 1.0152

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Energies

Energy Value Units
SCF Done: -2898.38754278 Eh

Energy Value Units
HF -2898.3875428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9394 -0.0508 0.8368 6.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6603 -133.0422 -162.2915 0.0381 -1.2290 0.9492

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Energies

Energy Value Units
SCF Done: -2897.74194642 Eh

Energy Value Units
HF -2897.7419464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6850 -0.0303 0.5287 6.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4014 -132.4516 -163.8333 0.0127 -0.7142 1.0026

JOB |

Energies

Energy Value Units
SCF Done: -2896.82634860 Eh

Energy Value Units
HF -2896.8263486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8327 -0.0344 0.5825 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7996 -131.9941 -164.4667 0.0029 -0.6868 1.0244

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