GENERAL INFO

Title: /Exo 11a(ex)(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251468
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -3233.18283668 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7253 -32.6024 -17.8069 39.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8403 -514.3962 -359.0702 -100.0503 -46.1624 -110.5725

JOB |

Energies

Energy Value Units
SCF Done: -3233.18283668 Eh
Zero-point correction 0.697657 Eh
Thermal correction to Energy 0.743285 Eh
Thermal correction to Enthalpy 0.744229 Eh
Thermal correction to Gibbs Free Energy 0.619256 Eh
Sum of electronic and zero-point Energies -3232.485179 Eh
Sum of electronic and thermal Energies -3232.439552 Eh
Sum of electronic and thermal Enthalpies -3232.438607 Eh
Sum of electronic and thermal Free Energies -3232.563581 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7253 -32.6025 -17.8069 39.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8400 -514.3964 -359.0701 -100.0501 -46.1622 -110.5725

JOB |

Energies

Energy Value Units
SCF Done: -3233.18283668 Eh

Energy Value Units
HF -3233.1828367 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7253 -32.6025 -17.8069 39.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8400 -514.3965 -359.0702 -100.0501 -46.1622 -110.5726

JOB |

Energies

Energy Value Units
SCF Done: -3235.56773431 Eh

Energy Value Units
HF -3235.5677343 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8615 -33.4833 -17.6598 39.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.9738 -527.2464 -359.5266 -98.7761 -42.5363 -110.8494

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