GENERAL INFO

Title: min_SS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3680
Program: Gaussian 16 ES64L-G16RevB.01
Author: Besalú-Sala, Pau
Formula: C48H79MnN4O5Si2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -4199.99747376 Eh

Spin

S^2

S**2 before annihilation = 2.6801

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 -18.5874 4.4573 19.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2823 -274.3652 -355.5994 25.1795 32.2145 -9.1406

JOB |

Energies

Energy Value Units
SCF Done: -4199.99747376 Eh
Zero-point correction 1.210875 Eh
Thermal correction to Energy 1.277674 Eh
Thermal correction to Enthalpy 1.278619 Eh
Thermal correction to Gibbs Free Energy 1.110965 Eh
Sum of electronic and zero-point Energies -4198.786599 Eh
Sum of electronic and thermal Energies -4198.719799 Eh
Sum of electronic and thermal Enthalpies -4198.718855 Eh
Sum of electronic and thermal Free Energies -4198.886508 Eh

Spin

S^2

S**2 before annihilation = 2.6801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 -18.5874 4.4573 19.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.2824 -274.3652 -355.5994 25.1795 32.2144 -9.1406

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