GENERAL INFO

Title: 3_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480561
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H25CoF3N2O2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - 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: -2984.30957964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6499 4.7735 -0.4567 5.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4499 -163.8361 -187.9670 6.0871 5.1451 5.0789

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Energies

Energy Value Units
SCF Done: -2984.30957964 Eh
Zero-point correction 0.469433 Eh
Thermal correction to Energy 0.501957 Eh
Thermal correction to Enthalpy 0.502901 Eh
Thermal correction to Gibbs Free Energy 0.404785 Eh
Sum of electronic and zero-point Energies -2983.840147 Eh
Sum of electronic and thermal Energies -2983.807622 Eh
Sum of electronic and thermal Enthalpies -2983.806678 Eh
Sum of electronic and thermal Free Energies -2983.904794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6499 4.7735 -0.4567 5.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4499 -163.8361 -187.9670 6.0871 5.1451 5.0789

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Energies

Energy Value Units
SCF Done: -2986.25727925 Eh

Energy Value Units
HF -2986.2572793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2442 8.4651 -1.1777 8.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1763 -156.7496 -189.4209 2.4056 4.9197 2.6215

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Energies

Energy Value Units
SCF Done: -2986.50403892 Eh

Energy Value Units
HF -2986.5040389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9575 8.4213 -1.0730 8.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7720 -158.0004 -188.6494 1.5348 5.1318 2.3778

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Energies

Energy Value Units
SCF Done: -2985.63849102 Eh

Energy Value Units
HF -2985.638491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0695 8.3280 -1.1187 8.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5494 -157.0911 -189.8435 1.4655 5.1044 2.7997

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Energies

Energy Value Units
SCF Done: -2984.76845361 Eh

Energy Value Units
HF -2984.7684536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0331 8.4282 -1.0927 8.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2065 -156.5143 -189.3437 2.3551 4.9116 2.7782

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