GENERAL INFO

Title: /Open_system_calculations 6a(+)-open
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H40MnN4O3
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: -2952.31559675 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9162 67.2573 29.4711 76.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7853 716.3656 -45.1822 -279.1248 -83.5216 429.6530

JOB |

Energies

Energy Value Units
SCF Done: -2952.31559675 Eh
Zero-point correction 0.686545 Eh
Thermal correction to Energy 0.728024 Eh
Thermal correction to Enthalpy 0.728968 Eh
Thermal correction to Gibbs Free Energy 0.613429 Eh
Sum of electronic and zero-point Energies -2951.629052 Eh
Sum of electronic and thermal Energies -2951.587573 Eh
Sum of electronic and thermal Enthalpies -2951.586629 Eh
Sum of electronic and thermal Free Energies -2951.702167 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9162 67.2573 29.4711 76.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7857 716.3654 -45.1822 -279.1248 -83.5214 429.6534

JOB |

Energies

Energy Value Units
SCF Done: -2952.31559675 Eh

Energy Value Units
HF -2952.3155967 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9162 67.2573 29.4711 76.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7854 716.3656 -45.1822 -279.1248 -83.5215 429.6531

JOB |

Energies

Energy Value Units
SCF Done: -2954.38322299 Eh

Energy Value Units
HF -2954.383223 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1070 67.2258 29.6556 76.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8344 714.5796 -44.1356 -281.8106 -84.4116 432.4814

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