GENERAL INFO

Title: /Endo_Nm 5a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251430
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: -1 2

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: -3233.79099655 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2480 -20.7360 -23.2102 35.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5381 -398.7614 -413.6982 -78.3997 -83.1956 -87.8700

JOB |

Energies

Energy Value Units
SCF Done: -3233.79099655 Eh
Zero-point correction 0.709488 Eh
Thermal correction to Energy 0.755675 Eh
Thermal correction to Enthalpy 0.756620 Eh
Thermal correction to Gibbs Free Energy 0.628156 Eh
Sum of electronic and zero-point Energies -3233.081508 Eh
Sum of electronic and thermal Energies -3233.035321 Eh
Sum of electronic and thermal Enthalpies -3233.034377 Eh
Sum of electronic and thermal Free Energies -3233.162841 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2480 -20.7360 -23.2102 35.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5383 -398.7618 -413.6984 -78.3998 -83.1956 -87.8701

JOB |

Energies

Energy Value Units
SCF Done: -3233.79099655 Eh

Energy Value Units
HF -3233.7909966 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2480 -20.7360 -23.2102 35.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5382 -398.7616 -413.6984 -78.3998 -83.1957 -87.8701

JOB |

Energies

Energy Value Units
SCF Done: -3236.17466988 Eh

Energy Value Units
HF -3236.1746699 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8423 -20.7594 -23.3635 35.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0297 -402.4628 -417.9227 -76.6864 -82.0857 -87.3729

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