GENERAL INFO

Title: /Exo 4a(ex)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251475
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: 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: -3045.22183919 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9515 -4.3465 -0.9011 12.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9843 -303.4970 -255.0346 48.1520 38.1816 -7.5575

JOB |

Energies

Energy Value Units
SCF Done: -3045.22183919 Eh
Zero-point correction 0.695111 Eh
Thermal correction to Energy 0.737303 Eh
Thermal correction to Enthalpy 0.738247 Eh
Thermal correction to Gibbs Free Energy 0.620348 Eh
Sum of electronic and zero-point Energies -3044.526728 Eh
Sum of electronic and thermal Energies -3044.484536 Eh
Sum of electronic and thermal Enthalpies -3044.483592 Eh
Sum of electronic and thermal Free Energies -3044.601491 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9516 -4.3465 -0.9011 12.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9842 -303.4975 -255.0348 48.1521 38.1818 -7.5576

JOB |

Energies

Energy Value Units
SCF Done: -3045.22183919 Eh

Energy Value Units
HF -3045.2218392 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9515 -4.3465 -0.9011 12.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9843 -303.4972 -255.0346 48.1520 38.1817 -7.5575

JOB |

Energies

Energy Value Units
SCF Done: -3047.38625563 Eh

Energy Value Units
HF -3047.3862556 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3209 -4.5578 -0.9150 13.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0190 -307.0757 -256.4541 49.8918 38.9867 -8.1819

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