GENERAL INFO

Title: 3_ss-rr-int1.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501388
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization Minimum
Method(s): m062x thf - Grimme-D3
Temperature 195.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1959.98225623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1350 -2.3679 5.1338 7.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1229 -238.3015 -243.9140 -22.0134 10.8417 7.9812

JOB |

Energies

Energy Value Units
SCF Done: -1959.98225623 Eh
Zero-point correction 0.613998 Eh
Thermal correction to Energy 0.631007 Eh
Thermal correction to Enthalpy 0.631625 Eh
Thermal correction to Gibbs Free Energy 0.578165 Eh
Sum of electronic and zero-point Energies -1959.368258 Eh
Sum of electronic and thermal Energies -1959.351249 Eh
Sum of electronic and thermal Enthalpies -1959.350631 Eh
Sum of electronic and thermal Free Energies -1959.404091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1350 -2.3680 5.1338 7.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1229 -238.3016 -243.9140 -22.0133 10.8417 7.9812

Report data Creative Commons License
This HTML file Creative Commons License