GENERAL INFO

Title: /Endo_Nm TS-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251428
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H40MnN5O5
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: -3233.65358262 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1300 3.9490 10.8439 11.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3694 -294.1049 -264.8795 -0.3503 1.2371 2.3508

JOB |

Energies

Energy Value Units
SCF Done: -3233.65358262 Eh
Zero-point correction 0.708600 Eh
Thermal correction to Energy 0.753292 Eh
Thermal correction to Enthalpy 0.754236 Eh
Thermal correction to Gibbs Free Energy 0.632759 Eh
Sum of electronic and zero-point Energies -3232.944983 Eh
Sum of electronic and thermal Energies -3232.900291 Eh
Sum of electronic and thermal Enthalpies -3232.899347 Eh
Sum of electronic and thermal Free Energies -3233.020824 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1300 3.9491 10.8439 11.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3693 -294.1049 -264.8796 -0.3503 1.2371 2.3507

JOB |

Energies

Energy Value Units
SCF Done: -3236.03453601 Eh

Energy Value Units
HF -3236.034536 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 4.3511 11.1205 11.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2009 -296.3882 -266.3797 -0.6712 1.3369 2.4659

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