GENERAL INFO

Title: /Endo_Nm TS-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251448
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C39H43F3MnN5O6
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: -3686.12364132 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2823 -2.9722 6.9095 12.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6740 -317.8595 -272.2004 24.9922 125.5221 11.4414

JOB |

Energies

Energy Value Units
SCF Done: -3686.12364132 Eh
Zero-point correction 0.764258 Eh
Thermal correction to Energy 0.816741 Eh
Thermal correction to Enthalpy 0.817685 Eh
Thermal correction to Gibbs Free Energy 0.675785 Eh
Sum of electronic and zero-point Energies -3685.359383 Eh
Sum of electronic and thermal Energies -3685.306900 Eh
Sum of electronic and thermal Enthalpies -3685.305956 Eh
Sum of electronic and thermal Free Energies -3685.447857 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2823 -2.9722 6.9095 12.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6735 -317.8596 -272.2003 24.9920 125.5219 11.4413

JOB |

Energies

Energy Value Units
SCF Done: -3689.04240134 Eh

Energy Value Units
HF -3689.0424013 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4350 -3.0253 7.3159 13.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7198 -320.4195 -272.9447 26.0365 130.4378 11.9178

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