GENERAL INFO

Title: /Exo TS-32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251465
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C40H43F3MnN5O8
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

Full point group
Full point group C1 NOp 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: -3874.55175085 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1642 -1.1592 -0.3376 15.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.5639 -318.9533 -324.0786 2.0635 30.5761 -6.8657

JOB |

Energies

Energy Value Units
SCF Done: -3874.55175085 Eh
Zero-point correction 0.780021 Eh
Thermal correction to Energy 0.835600 Eh
Thermal correction to Enthalpy 0.836545 Eh
Thermal correction to Gibbs Free Energy 0.687703 Eh
Sum of electronic and zero-point Energies -3873.771730 Eh
Sum of electronic and thermal Energies -3873.716150 Eh
Sum of electronic and thermal Enthalpies -3873.715206 Eh
Sum of electronic and thermal Free Energies -3873.864048 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1643 -1.1593 -0.3376 15.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.5638 -318.9537 -324.0787 2.0634 30.5761 -6.8657

JOB |

Energies

Energy Value Units
SCF Done: -3877.68768592 Eh

Energy Value Units
HF -3877.6876859 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8541 -1.4634 -0.0263 15.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.2010 -321.8139 -326.1016 0.5525 32.5678 -6.8879

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