GENERAL INFO

Title: /Endo_Ns 7a-Ns
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251413
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

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: -3233.65965061 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8634 -5.9538 -13.8489 18.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3742 -298.0946 -364.3386 19.3458 -31.7153 -51.1626

JOB |

Energies

Energy Value Units
SCF Done: -3233.65965061 Eh
Zero-point correction 0.716125 Eh
Thermal correction to Energy 0.760228 Eh
Thermal correction to Enthalpy 0.761172 Eh
Thermal correction to Gibbs Free Energy 0.642139 Eh
Sum of electronic and zero-point Energies -3232.943525 Eh
Sum of electronic and thermal Energies -3232.899422 Eh
Sum of electronic and thermal Enthalpies -3232.898478 Eh
Sum of electronic and thermal Free Energies -3233.017512 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8634 -5.9538 -13.8489 18.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3744 -298.0943 -364.3387 19.3458 -31.7153 -51.1626

JOB |

Energies

Energy Value Units
SCF Done: -3233.65965061 Eh

Energy Value Units
HF -3233.6596506 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8634 -5.9538 -13.8489 18.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3743 -298.0945 -364.3386 19.3457 -31.7153 -51.1626

JOB |

Energies

Energy Value Units
SCF Done: -3236.03860424 Eh

Energy Value Units
HF -3236.0386042 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4971 -5.7691 -14.1723 18.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9761 -298.2038 -367.8566 23.3753 -30.6702 -50.9955

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