GENERAL INFO

Title: Fig7intermediate_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478937
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C35H55O8Si2
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2546.76866693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1059 -6.4802 5.0449 9.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1228 -242.4526 -254.4909 12.4017 -3.7840 2.5272

JOB |

Energies

Energy Value Units
SCF Done: -2546.76866693 Eh
Zero-point correction 0.855320 Eh
Thermal correction to Energy 0.907650 Eh
Thermal correction to Enthalpy 0.908594 Eh
Thermal correction to Gibbs Free Energy 0.770184 Eh
Sum of electronic and zero-point Energies -2545.913347 Eh
Sum of electronic and thermal Energies -2545.861017 Eh
Sum of electronic and thermal Enthalpies -2545.860073 Eh
Sum of electronic and thermal Free Energies -2545.998483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1059 -6.4802 5.0450 9.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1228 -242.4526 -254.4909 12.4017 -3.7841 2.5272

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