GENERAL INFO

Title: /enone INT1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248773
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C24H36O8Si
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: -1826.91236027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 4.0773 1.2192 4.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9489 -173.2799 -207.8643 6.7879 14.1459 5.4705

JOB |

Energies

Energy Value Units
SCF Done: -1826.91236027 Eh
Zero-point correction 0.578874 Eh
Thermal correction to Energy 0.617162 Eh
Thermal correction to Enthalpy 0.618106 Eh
Thermal correction to Gibbs Free Energy 0.508177 Eh
Sum of electronic and zero-point Energies -1826.333487 Eh
Sum of electronic and thermal Energies -1826.295198 Eh
Sum of electronic and thermal Enthalpies -1826.294254 Eh
Sum of electronic and thermal Free Energies -1826.404183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4749 4.0773 1.2192 4.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9489 -173.2799 -207.8643 6.7878 14.1459 5.4705

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