GENERAL INFO

Title: /Benchmarking_for_Open_System 4a(-)_open_b3lyp_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251399
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 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: -2951.74841138 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 8.9676 -1.5000 9.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6462 -288.3941 -271.9080 0.9343 0.8889 -0.3568

JOB |

Energies

Energy Value Units
SCF Done: -2951.74841138 Eh
Zero-point correction 0.666375 Eh
Thermal correction to Energy 0.708620 Eh
Thermal correction to Enthalpy 0.709564 Eh
Thermal correction to Gibbs Free Energy 0.588293 Eh
Sum of electronic and zero-point Energies -2951.082037 Eh
Sum of electronic and thermal Energies -2951.039791 Eh
Sum of electronic and thermal Enthalpies -2951.038847 Eh
Sum of electronic and thermal Free Energies -2951.160118 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 8.9676 -1.5001 9.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6462 -288.3941 -271.9080 0.9344 0.8889 -0.3568

JOB |

Energies

Energy Value Units
SCF Done: -2951.74841138 Eh

Energy Value Units
HF -2951.7484114 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 8.9676 -1.5000 9.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6462 -288.3943 -271.9081 0.9343 0.8888 -0.3568

JOB |

Energies

Energy Value Units
SCF Done: -2953.87922766 Eh

Energy Value Units
HF -2953.8792277 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 9.5215 -1.5895 9.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5738 -293.8524 -275.8623 1.0680 0.9286 -0.3034

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