GENERAL INFO

Title: /Exo 4a(ex)(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251464
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H40MnN5O3
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: -3045.31173896 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9437 -29.5784 -16.9704 38.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7759 -458.6013 -340.6076 -107.9001 -60.2531 -104.9063

JOB |

Energies

Energy Value Units
SCF Done: -3045.31173896 Eh
Zero-point correction 0.691250 Eh
Thermal correction to Energy 0.733772 Eh
Thermal correction to Enthalpy 0.734716 Eh
Thermal correction to Gibbs Free Energy 0.615519 Eh
Sum of electronic and zero-point Energies -3044.620489 Eh
Sum of electronic and thermal Energies -3044.577967 Eh
Sum of electronic and thermal Enthalpies -3044.577023 Eh
Sum of electronic and thermal Free Energies -3044.696220 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9437 -29.5784 -16.9704 38.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7758 -458.6013 -340.6078 -107.9001 -60.2532 -104.9064

JOB |

Energies

Energy Value Units
SCF Done: -3045.31173896 Eh

Energy Value Units
HF -3045.311739 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9437 -29.5784 -16.9704 38.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.7759 -458.6015 -340.6078 -107.9003 -60.2534 -104.9065

JOB |

Energies

Energy Value Units
SCF Done: -3047.47753027 Eh

Energy Value Units
HF -3047.4775303 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6433 -29.8813 -16.9023 38.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.3639 -463.8506 -342.4012 -107.1520 -59.2055 -105.5985

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