GENERAL INFO

Title: 7_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478724
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20CoF6N2O3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UM06L UM06 UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

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: -3127.31620720 Eh

Spin

S^2

S**2 before annihilation = 2.7222

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5239 2.9093 -2.5939 9.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8102 -161.8011 -175.5845 -8.2801 5.7618 -8.6931

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Energies

Energy Value Units
SCF Done: -3127.31620720 Eh
Zero-point correction 0.388506 Eh
Thermal correction to Energy 0.421611 Eh
Thermal correction to Enthalpy 0.422555 Eh
Thermal correction to Gibbs Free Energy 0.318954 Eh
Sum of electronic and zero-point Energies -3126.927701 Eh
Sum of electronic and thermal Energies -3126.894597 Eh
Sum of electronic and thermal Enthalpies -3126.893652 Eh
Sum of electronic and thermal Free Energies -3126.997253 Eh

Spin

S^2

S**2 before annihilation = 2.7222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5239 2.9093 -2.5939 9.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8102 -161.8011 -175.5845 -8.2801 5.7618 -8.6931

JOB |

Energies

Energy Value Units
SCF Done: -3129.47306812 Eh

Energy Value Units
HF -3129.4730681 Eh

Spin

S^2

S**2 before annihilation = 2.7235

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9824 2.8506 -2.4646 9.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7511 -162.6812 -175.6541 -8.0250 5.2318 -9.3990

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Energies

Energy Value Units
SCF Done: -3129.69484399 Eh

Energy Value Units
HF -3129.6964939 Eh

Spin

S^2

S**2 before annihilation = 2.5867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3566 2.6043 -2.1446 9.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9590 -162.9004 -174.5649 -6.1106 4.7057 -9.0797

JOB |

Energies

Energy Value Units
SCF Done: -3128.94174924 Eh

Energy Value Units
HF -3128.9417492 Eh

Spin

S^2

S**2 before annihilation = 2.6799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7691 2.9216 -2.4314 9.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1676 -163.4066 -175.6734 -7.2492 5.3922 -9.2418

JOB |

Energies

Energy Value Units
SCF Done: -3127.91758088 Eh

Energy Value Units
HF -3127.9232065 Eh

Spin

S^2

S**2 before annihilation = 2.7171

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9205 2.7621 -2.3578 9.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1763 -162.8039 -176.0781 -7.8113 4.8528 -9.3048

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