GENERAL INFO

Title: 14_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478735
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20CoF6N2O3
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: -3127.30706694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6540 0.1031 3.4485 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1201 -157.2703 -171.4483 1.7709 -11.1074 -1.7731

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Energies

Energy Value Units
SCF Done: -3127.30706694 Eh
Zero-point correction 0.391469 Eh
Thermal correction to Energy 0.423217 Eh
Thermal correction to Enthalpy 0.424161 Eh
Thermal correction to Gibbs Free Energy 0.325854 Eh
Sum of electronic and zero-point Energies -3126.915598 Eh
Sum of electronic and thermal Energies -3126.883850 Eh
Sum of electronic and thermal Enthalpies -3126.882906 Eh
Sum of electronic and thermal Free Energies -3126.981212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6540 0.1031 3.4485 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1201 -157.2703 -171.4483 1.7709 -11.1074 -1.7731

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Energies

Energy Value Units
SCF Done: -3129.46682342 Eh

Energy Value Units
HF -3129.4668234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0667 -1.4647 1.3735 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7667 -159.9229 -180.5767 8.3324 16.7810 -0.5375

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Energies

Energy Value Units
SCF Done: -3129.71108771 Eh

Energy Value Units
HF -3129.7110877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 -1.1453 1.3814 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6893 -160.9095 -178.2751 8.9446 16.0445 -0.1594

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Energies

Energy Value Units
SCF Done: -3128.93686451 Eh

Energy Value Units
HF -3128.9368645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0934 -1.3878 1.3207 2.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0700 -160.7564 -180.0265 8.4910 16.3098 -0.3209

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Energies

Energy Value Units
SCF Done: -3127.91451315 Eh

Energy Value Units
HF -3127.9145131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1515 -1.3603 1.4080 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4086 -160.2330 -180.4849 8.7374 16.8574 -0.5346

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