GENERAL INFO

Title: 3_sr-rs-int1Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501397
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6SiNa
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: 0 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: -2122.19775491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0757 0.7869 4.2762 11.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4456 -236.4424 -233.1678 18.3564 9.6467 4.1078

JOB |

Energies

Energy Value Units
SCF Done: -2122.19775491 Eh
Zero-point correction 0.615086 Eh
Thermal correction to Energy 0.633758 Eh
Thermal correction to Enthalpy 0.634376 Eh
Thermal correction to Gibbs Free Energy 0.576703 Eh
Sum of electronic and zero-point Energies -2121.582669 Eh
Sum of electronic and thermal Energies -2121.563997 Eh
Sum of electronic and thermal Enthalpies -2121.563379 Eh
Sum of electronic and thermal Free Energies -2121.621052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0757 0.7869 4.2762 11.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4456 -236.4424 -233.1678 18.3564 9.6467 4.1078

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