GENERAL INFO

Title: pd_picyne_3_pph3_int_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271226
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: -3697.54943704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 3.2346 2.3308 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7134 -461.8501 -505.1490 2.6022 4.6748 -10.9500

JOB |

Energies

Energy Value Units
SCF Done: -3697.54943704 Eh
Zero-point correction 1.090327 Eh
Thermal correction to Energy 1.153763 Eh
Thermal correction to Enthalpy 1.154707 Eh
Thermal correction to Gibbs Free Energy 0.991739 Eh
Sum of electronic and zero-point Energies -3696.459110 Eh
Sum of electronic and thermal Energies -3696.395675 Eh
Sum of electronic and thermal Enthalpies -3696.394730 Eh
Sum of electronic and thermal Free Energies -3696.557698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 3.2346 2.3308 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7136 -461.8502 -505.1491 2.6022 4.6748 -10.9500

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