GENERAL INFO

Title: /Exo TS-30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251467
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C40H42F3MnN5O8
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: -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: -3874.08101185 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7745 -39.5708 -5.2525 41.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9454 -650.2781 -367.5083 -137.6697 22.4570 -46.7290

JOB |

Energies

Energy Value Units
SCF Done: -3874.08101185 Eh
Zero-point correction 0.766082 Eh
Thermal correction to Energy 0.821668 Eh
Thermal correction to Enthalpy 0.822612 Eh
Thermal correction to Gibbs Free Energy 0.673508 Eh
Sum of electronic and zero-point Energies -3873.314930 Eh
Sum of electronic and thermal Energies -3873.259344 Eh
Sum of electronic and thermal Enthalpies -3873.258400 Eh
Sum of electronic and thermal Free Energies -3873.407504 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7745 -39.5708 -5.2525 41.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.9451 -650.2777 -367.5084 -137.6694 22.4572 -46.7289

JOB |

Energies

Energy Value Units
SCF Done: -3877.22203580 Eh

Energy Value Units
HF -3877.2220358 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2800 -40.7778 -4.8588 42.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.6646 -669.1663 -369.4961 -140.5467 26.1030 -46.1433

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