GENERAL INFO

Title: /Benchmarking_for_Open_System 4a(-)_open_tpss_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251397
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS - 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: -2952.16782759 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 9.6185 -1.6196 9.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4630 -288.5865 -270.1237 -0.2010 0.3657 0.0957

JOB |

Energies

Energy Value Units
SCF Done: -2952.16782759 Eh
Zero-point correction 0.656457 Eh
Thermal correction to Energy 0.699622 Eh
Thermal correction to Enthalpy 0.700566 Eh
Thermal correction to Gibbs Free Energy 0.577463 Eh
Sum of electronic and zero-point Energies -2951.511371 Eh
Sum of electronic and thermal Energies -2951.468206 Eh
Sum of electronic and thermal Enthalpies -2951.467262 Eh
Sum of electronic and thermal Free Energies -2951.590364 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 9.6185 -1.6196 9.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4631 -288.5867 -270.1237 -0.2010 0.3656 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -2952.16782759 Eh

Energy Value Units
HF -2952.1678276 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 9.6185 -1.6196 9.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4630 -288.5865 -270.1237 -0.2010 0.3657 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -2955.21393595 Eh

Energy Value Units
HF -2955.213936 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 9.6825 -1.6523 9.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6239 -291.7020 -272.9608 -0.1917 0.3699 0.0133

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