GENERAL INFO

Title: A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5278
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: -2767.83388484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 -7.7416 -0.9362 7.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7847 -241.6879 -250.7720 7.0344 -0.6321 4.9395

JOB |

Energies

Energy Value Units
SCF Done: -2767.83388484 Eh
Zero-point correction 0.518121 Eh
Thermal correction to Energy 0.580053 Eh
Thermal correction to Enthalpy 0.581298 Eh
Thermal correction to Gibbs Free Energy 0.406704 Eh
Sum of electronic and zero-point Energies -2767.315764 Eh
Sum of electronic and thermal Energies -2767.253832 Eh
Sum of electronic and thermal Enthalpies -2767.252587 Eh
Sum of electronic and thermal Free Energies -2767.427180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 -7.7416 -0.9362 7.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7845 -241.6879 -250.7720 7.0343 -0.6322 4.9394

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