GENERAL INFO

Title: min_RR
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3681
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: -4199.99006817 Eh

Spin

S^2

S**2 before annihilation = 2.6928

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7288 -22.7653 10.0645 26.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.9031 -306.1739 -343.9974 14.5400 -20.3913 10.7464

JOB |

Energies

Energy Value Units
SCF Done: -4199.99006817 Eh
Zero-point correction 1.211069 Eh
Thermal correction to Energy 1.277886 Eh
Thermal correction to Enthalpy 1.278830 Eh
Thermal correction to Gibbs Free Energy 1.110971 Eh
Sum of electronic and zero-point Energies -4198.778999 Eh
Sum of electronic and thermal Energies -4198.712182 Eh
Sum of electronic and thermal Enthalpies -4198.711238 Eh
Sum of electronic and thermal Free Energies -4198.879097 Eh

Spin

S^2

S**2 before annihilation = 2.6928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7288 -22.7653 10.0645 26.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.9031 -306.1739 -343.9974 14.5399 -20.3913 10.7464

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