GENERAL INFO

Title: /Exo 5a(ex)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251470
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: -3233.69885254 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5618 -9.7655 3.3484 13.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3080 -393.5548 -242.0629 -3.1884 48.9236 10.6878

JOB |

Energies

Energy Value Units
SCF Done: -3233.69885254 Eh
Zero-point correction 0.711666 Eh
Thermal correction to Energy 0.757498 Eh
Thermal correction to Enthalpy 0.758442 Eh
Thermal correction to Gibbs Free Energy 0.632024 Eh
Sum of electronic and zero-point Energies -3232.987187 Eh
Sum of electronic and thermal Energies -3232.941354 Eh
Sum of electronic and thermal Enthalpies -3232.940410 Eh
Sum of electronic and thermal Free Energies -3233.066829 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5618 -9.7655 3.3484 13.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3079 -393.5544 -242.0627 -3.1884 48.9236 10.6880

JOB |

Energies

Energy Value Units
SCF Done: -3233.69885254 Eh

Energy Value Units
HF -3233.6988525 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5618 -9.7655 3.3484 13.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3080 -393.5547 -242.0629 -3.1884 48.9236 10.6879

JOB |

Energies

Energy Value Units
SCF Done: -3236.08292316 Eh

Energy Value Units
HF -3236.0829232 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7757 -10.2864 3.6298 14.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7240 -401.9010 -241.7811 -4.4126 50.7695 11.9238

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