GENERAL INFO

Title: TS1OA_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493267
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: -3391.41749803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2909 0.6053 2.4886 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3277 -318.2693 -314.0402 7.8361 0.4823 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -3391.41749803 Eh
Zero-point correction 0.721794 Eh
Thermal correction to Energy 0.771510 Eh
Thermal correction to Enthalpy 0.772455 Eh
Thermal correction to Gibbs Free Energy 0.630941 Eh
Sum of electronic and zero-point Energies -3390.695704 Eh
Sum of electronic and thermal Energies -3390.645988 Eh
Sum of electronic and thermal Enthalpies -3390.645043 Eh
Sum of electronic and thermal Free Energies -3390.786557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2909 0.6053 2.4886 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3277 -318.2693 -314.0402 7.8361 0.4823 2.0666

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