GENERAL INFO

Title: A2Prim
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5248
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C29H29ClN2O3PRhS
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: -2767.83838898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 4.7551 3.4404 6.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5830 -260.8434 -247.8574 17.9750 7.2992 -6.1955

JOB |

Energies

Energy Value Units
SCF Done: -2767.83838898 Eh
Zero-point correction 0.518154 Eh
Thermal correction to Energy 0.580298 Eh
Thermal correction to Enthalpy 0.581543 Eh
Thermal correction to Gibbs Free Energy 0.405349 Eh
Sum of electronic and zero-point Energies -2767.320235 Eh
Sum of electronic and thermal Energies -2767.258091 Eh
Sum of electronic and thermal Enthalpies -2767.256846 Eh
Sum of electronic and thermal Free Energies -2767.433040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 4.7551 3.4404 6.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5828 -260.8434 -247.8574 17.9749 7.2992 -6.1955

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