GENERAL INFO

Title: A5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5272
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C35H44ClN3O3PRhS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 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

JOB |

Energies

Energy Value Units
SCF Done: -3060.33799171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 -1.2122 -2.8421 3.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5499 -315.8894 -284.7629 0.8373 3.6365 -7.7338

JOB |

Energies

Energy Value Units
SCF Done: -3060.33799171 Eh
Zero-point correction 0.728241 Eh
Thermal correction to Energy 0.805813 Eh
Thermal correction to Enthalpy 0.807058 Eh
Thermal correction to Gibbs Free Energy 0.596917 Eh
Sum of electronic and zero-point Energies -3059.609751 Eh
Sum of electronic and thermal Energies -3059.532179 Eh
Sum of electronic and thermal Enthalpies -3059.530934 Eh
Sum of electronic and thermal Free Energies -3059.741075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 -1.2122 -2.8421 3.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5500 -315.8895 -284.7631 0.8373 3.6364 -7.7338

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