GENERAL INFO

Title: /3b_tBu 4b_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305519
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H36N2O4Si
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: -1711.81492232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.2072 -1.4243 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4065 -191.9746 -195.7924 14.4852 1.3685 -9.0681

JOB |

Energies

Energy Value Units
SCF Done: -1711.81492232 Eh
Zero-point correction 0.589145 Eh
Thermal correction to Energy 0.622854 Eh
Thermal correction to Enthalpy 0.623798 Eh
Thermal correction to Gibbs Free Energy 0.526196 Eh
Sum of electronic and zero-point Energies -1711.225777 Eh
Sum of electronic and thermal Energies -1711.192068 Eh
Sum of electronic and thermal Enthalpies -1711.191124 Eh
Sum of electronic and thermal Free Energies -1711.288726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.2072 -1.4243 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4065 -191.9746 -195.7924 14.4852 1.3685 -9.0681

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