GENERAL INFO

Title: 16_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478739
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
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

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Energies

Energy Value Units
SCF Done: -3552.04816643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2809 -4.9072 4.6758 6.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0711 -208.9518 -230.6229 -5.1720 8.9333 -0.6188

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Energies

Energy Value Units
SCF Done: -3552.04816643 Eh
Zero-point correction 0.571362 Eh
Thermal correction to Energy 0.612438 Eh
Thermal correction to Enthalpy 0.613383 Eh
Thermal correction to Gibbs Free Energy 0.494830 Eh
Sum of electronic and zero-point Energies -3551.476805 Eh
Sum of electronic and thermal Energies -3551.435728 Eh
Sum of electronic and thermal Enthalpies -3551.434784 Eh
Sum of electronic and thermal Free Energies -3551.553336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2809 -4.9072 4.6758 6.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0711 -208.9518 -230.6229 -5.1720 8.9333 -0.6188

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Energies

Energy Value Units
SCF Done: -3554.64786991 Eh

Energy Value Units
HF -3554.6478699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 -5.4434 5.0719 7.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5255 -208.9224 -229.6243 -5.7173 9.1094 0.0493

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Energies

Energy Value Units
SCF Done: -3554.97093825 Eh

Energy Value Units
HF -3554.9709383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7114 -5.2496 5.0608 7.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9814 -210.5887 -229.0727 -5.5977 8.7268 -0.7552

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Energies

Energy Value Units
SCF Done: -3553.91853289 Eh

Energy Value Units
HF -3553.9185329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 -5.3206 4.9853 7.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5069 -210.6727 -230.5205 -5.5386 8.5562 -0.2961

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Energies

Energy Value Units
SCF Done: -3552.74836155 Eh

Energy Value Units
HF -3552.7483616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9669 -5.4344 5.1185 7.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3752 -209.6499 -229.2744 -5.6632 9.0502 0.1021

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