GENERAL INFO

Title: /3a_Me 4a_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305526
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C23H30N2O4Si
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: -1593.92845707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 -0.2182 1.3418 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5242 -179.8491 -169.2244 -14.8820 -3.7868 6.5229

JOB |

Energies

Energy Value Units
SCF Done: -1593.92845707 Eh
Zero-point correction 0.503457 Eh
Thermal correction to Energy 0.533278 Eh
Thermal correction to Enthalpy 0.534222 Eh
Thermal correction to Gibbs Free Energy 0.445966 Eh
Sum of electronic and zero-point Energies -1593.425001 Eh
Sum of electronic and thermal Energies -1593.395179 Eh
Sum of electronic and thermal Enthalpies -1593.394235 Eh
Sum of electronic and thermal Free Energies -1593.482491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 -0.2182 1.3418 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5242 -179.8492 -169.2243 -14.8820 -3.7868 6.5229

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