GENERAL INFO

Title: /geo_opt 3i_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311866
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C41H40Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1875.60924117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 -0.3242 0.0324 1.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4433 -237.3227 -261.4208 -2.9702 1.0655 4.8859

JOB |

Energies

Energy Value Units
SCF Done: -1875.60924117 Eh
Zero-point correction 0.687929 Eh
Thermal correction to Energy 0.728177 Eh
Thermal correction to Enthalpy 0.729121 Eh
Thermal correction to Gibbs Free Energy 0.612232 Eh
Sum of electronic and zero-point Energies -1874.921312 Eh
Sum of electronic and thermal Energies -1874.881064 Eh
Sum of electronic and thermal Enthalpies -1874.880120 Eh
Sum of electronic and thermal Free Energies -1874.997009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 -0.3242 0.0324 1.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4433 -237.3227 -261.4208 -2.9702 1.0655 4.8859

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