GENERAL INFO

Title: /mn mn_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216768
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3MnN3O13
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -7332.85107212 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8712 -0.1416 -4.6117 8.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4947 -260.5688 -266.1440 -0.5953 3.2946 -0.4240

JOB |

Energies

Energy Value Units
SCF Done: -7332.85107212 Eh
Zero-point correction 0.507428 Eh
Thermal correction to Energy 0.551219 Eh
Thermal correction to Enthalpy 0.552163 Eh
Thermal correction to Gibbs Free Energy 0.429503 Eh
Sum of electronic and zero-point Energies -7332.343644 Eh
Sum of electronic and thermal Energies -7332.299854 Eh
Sum of electronic and thermal Enthalpies -7332.298909 Eh
Sum of electronic and thermal Free Energies -7332.421569 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8712 -0.1416 -4.6118 8.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4947 -260.5688 -266.1439 -0.5953 3.2946 -0.4240

JOB |

Energies

Energy Value Units
SCF Done: -7332.85107212 Eh

Energy Value Units
HF -7332.8571433 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1504 -0.1514 -4.9048 8.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8233 -260.1702 -266.4469 -0.6262 2.4310 -0.4425

JOB |

Energies

Energy Value Units
SCF Done: -7335.81549229 Eh

Energy Value Units
HF -7335.8154923 Eh

Spin

S^2

S**2 before annihilation = 0.6412

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4283 -0.1565 -5.1002 9.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1551 -261.3698 -266.9441 -0.6593 2.0193 -0.4124

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