GENERAL INFO

Title: /3a_Me 3a_me_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305531
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: -1593.92422735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 0.0895 1.8965 4.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9720 -182.0802 -176.7528 -13.8169 16.6092 8.8437

JOB |

Energies

Energy Value Units
SCF Done: -1593.92422735 Eh
Zero-point correction 0.501325 Eh
Thermal correction to Energy 0.532660 Eh
Thermal correction to Enthalpy 0.533605 Eh
Thermal correction to Gibbs Free Energy 0.440576 Eh
Sum of electronic and zero-point Energies -1593.422902 Eh
Sum of electronic and thermal Energies -1593.391567 Eh
Sum of electronic and thermal Enthalpies -1593.390623 Eh
Sum of electronic and thermal Free Energies -1593.483651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 0.0895 1.8965 4.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9720 -182.0802 -176.7528 -13.8169 16.6092 8.8437

Report data Creative Commons License
This HTML file Creative Commons License