GENERAL INFO

Title: /Benchmarking_for_Open_System 4a_open_b3lyp_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -2951.65775758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 12.2789 -2.7922 12.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6651 -235.5732 -260.7759 -0.1327 0.8343 -4.1039

JOB |

Energies

Energy Value Units
SCF Done: -2951.65775758 Eh
Zero-point correction 0.670075 Eh
Thermal correction to Energy 0.711880 Eh
Thermal correction to Enthalpy 0.712824 Eh
Thermal correction to Gibbs Free Energy 0.593777 Eh
Sum of electronic and zero-point Energies -2950.987683 Eh
Sum of electronic and thermal Energies -2950.945878 Eh
Sum of electronic and thermal Enthalpies -2950.944934 Eh
Sum of electronic and thermal Free Energies -2951.063980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 12.2789 -2.7922 12.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6650 -235.5729 -260.7758 -0.1328 0.8343 -4.1039

JOB |

Energies

Energy Value Units
SCF Done: -2951.65775758 Eh

Energy Value Units
HF -2951.6577576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 12.2789 -2.7922 12.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6651 -235.5731 -260.7759 -0.1327 0.8343 -4.1039

JOB |

Energies

Energy Value Units
SCF Done: -2953.78724781 Eh

Energy Value Units
HF -2953.7872478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 12.7184 -2.8928 13.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0770 -238.3984 -264.0845 -0.1459 0.8556 -3.6189

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