GENERAL INFO

Title: /Benchmarking_for_Open_System 4a(-)_open_tpssh_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251383
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
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: -2951.91756778 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5078 9.4978 -1.8484 9.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8989 -288.0837 -269.2122 -0.2064 0.3918 0.4016

JOB |

Energies

Energy Value Units
SCF Done: -2951.91756778 Eh
Zero-point correction 0.664873 Eh
Thermal correction to Energy 0.707667 Eh
Thermal correction to Enthalpy 0.708611 Eh
Thermal correction to Gibbs Free Energy 0.584915 Eh
Sum of electronic and zero-point Energies -2951.252695 Eh
Sum of electronic and thermal Energies -2951.209901 Eh
Sum of electronic and thermal Enthalpies -2951.208957 Eh
Sum of electronic and thermal Free Energies -2951.332653 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5078 9.4978 -1.8484 9.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8989 -288.0837 -269.2123 -0.2063 0.3917 0.4015

JOB |

Energies

Energy Value Units
SCF Done: -2951.91756778 Eh

Energy Value Units
HF -2951.9175678 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5078 9.4978 -1.8484 9.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8989 -288.0837 -269.2122 -0.2063 0.3918 0.4016

JOB |

Energies

Energy Value Units
SCF Done: -2953.98725802 Eh

Energy Value Units
HF -2953.987258 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 9.9117 -1.8787 10.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4595 -291.8348 -271.5963 -0.1785 0.3980 0.4802

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