GENERAL INFO

Title: /Endo_Nm TS-9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251441
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

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: -3874.56974165 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2016 -1.7638 5.7257 11.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6999 -320.9242 -298.1616 28.6232 126.7677 13.9020

JOB |

Energies

Energy Value Units
SCF Done: -3874.56974165 Eh
Zero-point correction 0.781417 Eh
Thermal correction to Energy 0.837107 Eh
Thermal correction to Enthalpy 0.838051 Eh
Thermal correction to Gibbs Free Energy 0.689688 Eh
Sum of electronic and zero-point Energies -3873.788324 Eh
Sum of electronic and thermal Energies -3873.732635 Eh
Sum of electronic and thermal Enthalpies -3873.731690 Eh
Sum of electronic and thermal Free Energies -3873.880053 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2016 -1.7639 5.7257 11.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7000 -320.9244 -298.1616 28.6230 126.7678 13.9019

JOB |

Energies

Energy Value Units
SCF Done: -3877.70377541 Eh

Energy Value Units
HF -3877.7037754 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5611 -1.6300 5.8409 12.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5600 -322.1290 -301.5516 30.8568 131.6309 14.7264

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