GENERAL INFO

Title: /Endo_Nm 8a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251442
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: -3233.67837638 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0415 1.0352 -5.1266 14.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8076 -262.5971 -299.6248 60.0412 32.8489 -6.8002

JOB |

Energies

Energy Value Units
SCF Done: -3233.67837638 Eh
Zero-point correction 0.714289 Eh
Thermal correction to Energy 0.758361 Eh
Thermal correction to Enthalpy 0.759305 Eh
Thermal correction to Gibbs Free Energy 0.640492 Eh
Sum of electronic and zero-point Energies -3232.964087 Eh
Sum of electronic and thermal Energies -3232.920016 Eh
Sum of electronic and thermal Enthalpies -3232.919072 Eh
Sum of electronic and thermal Free Energies -3233.037885 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0415 1.0352 -5.1266 14.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8074 -262.5975 -299.6249 60.0413 32.8491 -6.8004

JOB |

Energies

Energy Value Units
SCF Done: -3233.67837638 Eh

Energy Value Units
HF -3233.6783764 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0415 1.0352 -5.1266 14.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8075 -262.5972 -299.6248 60.0412 32.8490 -6.8003

JOB |

Energies

Energy Value Units
SCF Done: -3236.05461230 Eh

Energy Value Units
HF -3236.0546123 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4753 1.2654 -5.3830 14.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5609 -262.7240 -302.7163 63.2485 33.5275 -6.3244

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