GENERAL INFO

Title: 7_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480542
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20CoF6N2O3
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

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: -3127.32189958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2099 0.6352 -1.9107 7.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8905 -157.8340 -172.8110 0.0739 7.3074 -11.6413

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Energies

Energy Value Units
SCF Done: -3127.32189958 Eh
Zero-point correction 0.392937 Eh
Thermal correction to Energy 0.424229 Eh
Thermal correction to Enthalpy 0.425173 Eh
Thermal correction to Gibbs Free Energy 0.327650 Eh
Sum of electronic and zero-point Energies -3126.928962 Eh
Sum of electronic and thermal Energies -3126.897671 Eh
Sum of electronic and thermal Enthalpies -3126.896727 Eh
Sum of electronic and thermal Free Energies -3126.994250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2099 0.6352 -1.9107 7.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8905 -157.8340 -172.8110 0.0739 7.3074 -11.6413

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Energies

Energy Value Units
SCF Done: -3129.47935788 Eh

Energy Value Units
HF -3129.4793579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4861 0.5167 -1.8660 7.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4980 -158.6283 -172.9166 0.5202 6.9137 -12.1120

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Energies

Energy Value Units
SCF Done: -3129.72208299 Eh

Energy Value Units
HF -3129.722083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2971 0.3573 -1.6806 7.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1376 -159.2134 -172.2043 0.5856 6.1122 -11.4496

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Energies

Energy Value Units
SCF Done: -3128.94840266 Eh

Energy Value Units
HF -3128.9484027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5176 0.5563 -1.8235 7.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9587 -159.3588 -172.9984 0.2849 6.6671 -11.8483

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Energies

Energy Value Units
SCF Done: -3127.92610529 Eh

Energy Value Units
HF -3127.9261053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5803 0.4572 -1.7542 7.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4011 -158.7404 -173.1123 0.6160 6.5809 -12.0634

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