GENERAL INFO

Title: pd_picyne_3_pph3_int_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271228
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: -3697.54119912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4969 1.8002 2.1797 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.0718 -467.1633 -501.2616 1.9701 -0.8726 -1.5255

JOB |

Energies

Energy Value Units
SCF Done: -3697.54119912 Eh
Zero-point correction 1.090189 Eh
Thermal correction to Energy 1.153329 Eh
Thermal correction to Enthalpy 1.154274 Eh
Thermal correction to Gibbs Free Energy 0.990997 Eh
Sum of electronic and zero-point Energies -3696.451011 Eh
Sum of electronic and thermal Energies -3696.387870 Eh
Sum of electronic and thermal Enthalpies -3696.386926 Eh
Sum of electronic and thermal Free Energies -3696.550202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4969 1.8002 2.1797 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.0724 -467.1640 -501.2619 1.9702 -0.8726 -1.5255

Report data Creative Commons License
This HTML file Creative Commons License