GENERAL INFO

Title: /Exo TS-26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251476
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C39H42F3MnN5O6
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

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: -3685.61622720 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6302 -11.6670 -3.8474 18.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.4541 -347.1270 -339.9012 -27.9000 18.1846 12.9890

JOB |

Energies

Energy Value Units
SCF Done: -3685.61622720 Eh
Zero-point correction 0.752118 Eh
Thermal correction to Energy 0.804165 Eh
Thermal correction to Enthalpy 0.805110 Eh
Thermal correction to Gibbs Free Energy 0.663336 Eh
Sum of electronic and zero-point Energies -3684.864109 Eh
Sum of electronic and thermal Energies -3684.812062 Eh
Sum of electronic and thermal Enthalpies -3684.811118 Eh
Sum of electronic and thermal Free Energies -3684.952891 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6302 -11.6670 -3.8474 18.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.4540 -347.1268 -339.9011 -27.9000 18.1846 12.9890

JOB |

Energies

Energy Value Units
SCF Done: -3688.53466829 Eh

Energy Value Units
HF -3688.5346683 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2682 -12.1297 -3.9994 19.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.8638 -350.9880 -343.0771 -29.9244 19.3243 13.8030

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