GENERAL INFO

Title: /Benchmarking_for_Open_System 4a_open_tpss_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251402
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2952.07402158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 12.5701 -2.2501 12.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7400 -235.5354 -257.9681 -0.2025 1.0794 -5.1276

JOB |

Energies

Energy Value Units
SCF Done: -2952.07402158 Eh
Zero-point correction 0.659713 Eh
Thermal correction to Energy 0.702727 Eh
Thermal correction to Enthalpy 0.703671 Eh
Thermal correction to Gibbs Free Energy 0.579091 Eh
Sum of electronic and zero-point Energies -2951.414309 Eh
Sum of electronic and thermal Energies -2951.371295 Eh
Sum of electronic and thermal Enthalpies -2951.370351 Eh
Sum of electronic and thermal Free Energies -2951.494931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 12.5701 -2.2501 12.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7399 -235.5353 -257.9680 -0.2024 1.0793 -5.1275

JOB |

Energies

Energy Value Units
SCF Done: -2952.07402158 Eh

Energy Value Units
HF -2952.0740216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 12.5701 -2.2501 12.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7400 -235.5354 -257.9680 -0.2025 1.0794 -5.1275

JOB |

Energies

Energy Value Units
SCF Done: -2955.12068019 Eh

Energy Value Units
HF -2955.1206802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0540 12.6830 -2.5395 12.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0761 -237.0074 -260.0455 -0.2034 1.1000 -4.7421

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