GENERAL INFO

Title: 10_anti_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478721
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

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: -3552.04773049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5954 2.6969 -1.4252 4.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4741 -223.4942 -233.9824 -14.1504 6.3298 13.0971

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Energies

Energy Value Units
SCF Done: -3552.04773049 Eh
Zero-point correction 0.570375 Eh
Thermal correction to Energy 0.611807 Eh
Thermal correction to Enthalpy 0.612752 Eh
Thermal correction to Gibbs Free Energy 0.494550 Eh
Sum of electronic and zero-point Energies -3551.477356 Eh
Sum of electronic and thermal Energies -3551.435923 Eh
Sum of electronic and thermal Enthalpies -3551.434979 Eh
Sum of electronic and thermal Free Energies -3551.553181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5954 2.6969 -1.4252 4.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4741 -223.4942 -233.9824 -14.1504 6.3298 13.0971

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Energies

Energy Value Units
SCF Done: -3554.65027693 Eh

Energy Value Units
HF -3554.6502769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7135 2.8410 -1.4697 4.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1165 -224.8659 -234.8455 -14.8124 6.9958 13.6523

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Energies

Energy Value Units
SCF Done: -3554.97181697 Eh

Energy Value Units
HF -3554.971817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 2.6797 -1.4804 5.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7267 -226.1814 -231.6753 -14.3851 6.6027 11.9935

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Energies

Energy Value Units
SCF Done: -3553.91932507 Eh

Energy Value Units
HF -3553.9193251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9191 2.7419 -1.2786 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7043 -226.0853 -233.8234 -14.8228 5.9383 13.1136

JOB |

Energies

Energy Value Units
SCF Done: -3552.75057617 Eh

Energy Value Units
HF -3552.7505762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9664 2.8069 -1.3604 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7535 -224.7883 -235.0754 -14.8018 7.2620 13.6145

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