GENERAL INFO

Title: TS1OA_P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493266
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C43H39F3O3P2PdS
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3391.42577089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9199 5.8050 0.7272 21.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.5313 -300.0245 -314.3778 -10.2461 -5.7700 -0.7978

JOB |

Energies

Energy Value Units
SCF Done: -3391.42577089 Eh
Zero-point correction 0.721647 Eh
Thermal correction to Energy 0.772011 Eh
Thermal correction to Enthalpy 0.772955 Eh
Thermal correction to Gibbs Free Energy 0.630087 Eh
Sum of electronic and zero-point Energies -3390.704124 Eh
Sum of electronic and thermal Energies -3390.653760 Eh
Sum of electronic and thermal Enthalpies -3390.652815 Eh
Sum of electronic and thermal Free Energies -3390.795684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9199 5.8050 0.7272 21.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.5313 -300.0244 -314.3777 -10.2461 -5.7700 -0.7978

Report data Creative Commons License
This HTML file Creative Commons License