GENERAL INFO

Title: 3_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480562
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: -2984.30564329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0259 3.2259 1.3762 4.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1271 -166.6166 -192.8968 -0.6974 10.0532 2.8053

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Energies

Energy Value Units
SCF Done: -2984.30564329 Eh
Zero-point correction 0.468794 Eh
Thermal correction to Energy 0.501594 Eh
Thermal correction to Enthalpy 0.502538 Eh
Thermal correction to Gibbs Free Energy 0.400945 Eh
Sum of electronic and zero-point Energies -2983.836849 Eh
Sum of electronic and thermal Energies -2983.804050 Eh
Sum of electronic and thermal Enthalpies -2983.803106 Eh
Sum of electronic and thermal Free Energies -2983.904698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0259 3.2259 1.3762 4.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1271 -166.6166 -192.8968 -0.6974 10.0532 2.8053

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Energies

Energy Value Units
SCF Done: -2986.25471656 Eh

Energy Value Units
HF -2986.2547166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3870 1.2992 -2.0242 10.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9421 -176.2750 -183.0618 -2.8725 -12.9646 -13.3158

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Energies

Energy Value Units
SCF Done: -2986.50184120 Eh

Energy Value Units
HF -2986.5018412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5626 1.2103 -1.9466 10.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7361 -177.5462 -182.0253 -3.6623 -11.6045 -12.3787

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Energies

Energy Value Units
SCF Done: -2985.63651943 Eh

Energy Value Units
HF -2985.6365194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3484 1.2353 -1.9538 10.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3057 -177.3174 -183.0997 -2.6005 -12.5396 -13.1988

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Energies

Energy Value Units
SCF Done: -2984.76740243 Eh

Energy Value Units
HF -2984.7674024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5077 1.1474 -1.9530 10.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5629 -176.1530 -182.9302 -3.0559 -12.8058 -13.4877

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