GENERAL INFO

Title: pd_picyne_3_pph3_int_4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271224
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C84H51PPd
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 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: -3697.58287440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 -4.9363 0.1785 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.1950 -493.1597 -475.6424 -5.4133 -1.5064 -17.6318

JOB |

Energies

Energy Value Units
SCF Done: -3697.58287440 Eh
Zero-point correction 1.089694 Eh
Thermal correction to Energy 1.152957 Eh
Thermal correction to Enthalpy 1.153901 Eh
Thermal correction to Gibbs Free Energy 0.990407 Eh
Sum of electronic and zero-point Energies -3696.493181 Eh
Sum of electronic and thermal Energies -3696.429917 Eh
Sum of electronic and thermal Enthalpies -3696.428973 Eh
Sum of electronic and thermal Free Energies -3696.592468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 -4.9363 0.1785 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.1945 -493.1595 -475.6421 -5.4134 -1.5064 -17.6318

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