GENERAL INFO

Title: /Hammett R_OiPr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271427
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C32H46O8Si
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: -2137.74537736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6469 2.4272 -0.3358 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9204 -238.5165 -257.2926 9.9443 -6.2030 4.9365

JOB |

Energies

Energy Value Units
SCF Done: -2137.74537736 Eh
Zero-point correction 0.738631 Eh
Thermal correction to Energy 0.784543 Eh
Thermal correction to Enthalpy 0.785488 Eh
Thermal correction to Gibbs Free Energy 0.657738 Eh
Sum of electronic and zero-point Energies -2137.006746 Eh
Sum of electronic and thermal Energies -2136.960834 Eh
Sum of electronic and thermal Enthalpies -2136.959890 Eh
Sum of electronic and thermal Free Energies -2137.087640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6469 2.4272 -0.3358 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9204 -238.5164 -257.2925 9.9442 -6.2030 4.9365

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