GENERAL INFO

Title: /Endo_Nm TS-33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251452
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H39MnN5O5
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

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: -3233.16241180 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1098 -22.5686 -22.7121 34.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4925 -407.0791 -398.6193 -62.0713 -65.4964 -98.6675

JOB |

Energies

Energy Value Units
SCF Done: -3233.16241180 Eh
Zero-point correction 0.697176 Eh
Thermal correction to Energy 0.742261 Eh
Thermal correction to Enthalpy 0.743205 Eh
Thermal correction to Gibbs Free Energy 0.620036 Eh
Sum of electronic and zero-point Energies -3232.465236 Eh
Sum of electronic and thermal Energies -3232.420151 Eh
Sum of electronic and thermal Enthalpies -3232.419207 Eh
Sum of electronic and thermal Free Energies -3232.542375 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1098 -22.5686 -22.7122 34.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4922 -407.0790 -398.6194 -62.0712 -65.4965 -98.6675

JOB |

Energies

Energy Value Units
SCF Done: -3235.54619401 Eh

Energy Value Units
HF -3235.546194 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0275 -22.3681 -23.1624 34.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8855 -408.4118 -404.2363 -56.0773 -63.1162 -98.3812

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