GENERAL INFO

Title: TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315516
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C71H64N4O3P2PdS
Calculation type: Geometry optimization TS
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: -4391.04724772 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5015 4.4052 -10.9232 21.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.3909 -486.9456 -470.9186 50.7405 -57.1809 18.5432

JOB |

Energies

Energy Value Units
SCF Done: -4391.04724772 Eh
Zero-point correction 1.186749 Eh
Thermal correction to Energy 1.258233 Eh
Thermal correction to Enthalpy 1.259177 Eh
Thermal correction to Gibbs Free Energy 1.075997 Eh
Sum of electronic and zero-point Energies -4389.860498 Eh
Sum of electronic and thermal Energies -4389.789015 Eh
Sum of electronic and thermal Enthalpies -4389.788070 Eh
Sum of electronic and thermal Free Energies -4389.971251 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5015 4.4052 -10.9232 21.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.3909 -486.9456 -470.9186 50.7407 -57.1810 18.5432

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