GENERAL INFO

Title: /geo_opt 3i_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311865
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C41H40Si
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1875.57519051 Eh

Spin

S^2

S**2 before annihilation = 2.0221

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5787 -0.0928 0.0395 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3386 -238.4866 -261.8888 -0.6411 1.2490 4.8583

JOB |

Energies

Energy Value Units
SCF Done: -1875.57519051 Eh
Zero-point correction 0.685796 Eh
Thermal correction to Energy 0.726147 Eh
Thermal correction to Enthalpy 0.727091 Eh
Thermal correction to Gibbs Free Energy 0.609017 Eh
Sum of electronic and zero-point Energies -1874.889394 Eh
Sum of electronic and thermal Energies -1874.849044 Eh
Sum of electronic and thermal Enthalpies -1874.848100 Eh
Sum of electronic and thermal Free Energies -1874.966173 Eh

Spin

S^2

S**2 before annihilation = 2.0221

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5787 -0.0928 0.0395 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3386 -238.4866 -261.8888 -0.6411 1.2490 4.8583

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