GENERAL INFO

Title: Product_R-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315512
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C71H64N4O3P2PdS
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
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: -4391.10609728 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8256 -0.7705 0.7782 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.7293 -482.2420 -477.4207 23.7992 9.1006 9.6895

JOB |

Energies

Energy Value Units
SCF Done: -4391.10609728 Eh
Zero-point correction 1.190861 Eh
Thermal correction to Energy 1.261840 Eh
Thermal correction to Enthalpy 1.262784 Eh
Thermal correction to Gibbs Free Energy 1.080673 Eh
Sum of electronic and zero-point Energies -4389.915236 Eh
Sum of electronic and thermal Energies -4389.844258 Eh
Sum of electronic and thermal Enthalpies -4389.843313 Eh
Sum of electronic and thermal Free Energies -4390.025424 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8256 -0.7705 0.7782 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.7294 -482.2421 -477.4207 23.7993 9.1006 9.6895

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