GENERAL INFO

Title: /Open_system_calculations 2a(-)-open
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H38MnN4O3
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 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: -2951.33925800 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6343 -5.1643 11.3431 24.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.2538 -275.1597 -299.9825 22.9737 -43.2665 12.3660

JOB |

Energies

Energy Value Units
SCF Done: -2951.33925800 Eh
Zero-point correction 0.658777 Eh
Thermal correction to Energy 0.700627 Eh
Thermal correction to Enthalpy 0.701571 Eh
Thermal correction to Gibbs Free Energy 0.583753 Eh
Sum of electronic and zero-point Energies -2950.680481 Eh
Sum of electronic and thermal Energies -2950.638631 Eh
Sum of electronic and thermal Enthalpies -2950.637687 Eh
Sum of electronic and thermal Free Energies -2950.755505 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6343 -5.1643 11.3431 24.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.2535 -275.1596 -299.9824 22.9737 -43.2664 12.3660

JOB |

Energies

Energy Value Units
SCF Done: -2951.33925800 Eh

Energy Value Units
HF -2951.339258 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6343 -5.1643 11.3431 24.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.2537 -275.1597 -299.9825 22.9737 -43.2665 12.3660

JOB |

Energies

Energy Value Units
SCF Done: -2953.40679306 Eh

Energy Value Units
HF -2953.4067931 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4312 -5.1930 11.3744 25.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.1541 -277.3819 -301.0931 24.2593 -45.1537 12.6316

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