GENERAL INFO

Title: /Hammett R_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271428
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C29H40O8Si
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: -2019.84710252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2931 -0.1165 0.8203 3.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0389 -220.5088 -239.3704 3.1464 -5.3044 3.9649

JOB |

Energies

Energy Value Units
SCF Done: -2019.84710252 Eh
Zero-point correction 0.654568 Eh
Thermal correction to Energy 0.696394 Eh
Thermal correction to Enthalpy 0.697338 Eh
Thermal correction to Gibbs Free Energy 0.578992 Eh
Sum of electronic and zero-point Energies -2019.192535 Eh
Sum of electronic and thermal Energies -2019.150709 Eh
Sum of electronic and thermal Enthalpies -2019.149765 Eh
Sum of electronic and thermal Free Energies -2019.268111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2931 -0.1165 0.8203 3.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0390 -220.5088 -239.3704 3.1464 -5.3044 3.9649

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