GENERAL INFO

Title: /Open_system_calculations 5a-open
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C36H39MnN4O5
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: 0 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: -3140.31586036 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3763 8.9619 -2.2910 13.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4667 -272.5684 -233.5119 -13.2472 -8.5194 -10.6946

JOB |

Energies

Energy Value Units
SCF Done: -3140.31586036 Eh
Zero-point correction 0.688279 Eh
Thermal correction to Energy 0.733805 Eh
Thermal correction to Enthalpy 0.734750 Eh
Thermal correction to Gibbs Free Energy 0.607772 Eh
Sum of electronic and zero-point Energies -3139.627582 Eh
Sum of electronic and thermal Energies -3139.582055 Eh
Sum of electronic and thermal Enthalpies -3139.581111 Eh
Sum of electronic and thermal Free Energies -3139.708089 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3763 8.9619 -2.2910 13.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4672 -272.5687 -233.5122 -13.2473 -8.5195 -10.6946

JOB |

Energies

Energy Value Units
SCF Done: -3140.31586036 Eh

Energy Value Units
HF -3140.3158604 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3763 8.9619 -2.2910 13.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4668 -272.5685 -233.5120 -13.2472 -8.5194 -10.6946

JOB |

Energies

Energy Value Units
SCF Done: -3142.59873363 Eh

Energy Value Units
HF -3142.5987336 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9030 9.1278 -2.3183 14.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9912 -274.5339 -233.9657 -13.9460 -9.5536 -10.8458

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