GENERAL INFO

Title: /vacuum/complexes chch2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 P 1 Pd 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -549.118621747 Eh
Zero-point correction 0.065979 Eh
Thermal correction to Energy 0.073541 Eh
Thermal correction to Enthalpy 0.074485 Eh
Thermal correction to Gibbs Free Energy 0.031794 Eh
Sum of electronic and zero-point Energies -549.052643 Eh
Sum of electronic and thermal Energies -549.045081 Eh
Sum of electronic and thermal Enthalpies -549.044137 Eh
Sum of electronic and thermal Free Energies -549.086827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2687 0.1196 0.0000 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3934 -55.8975 -58.7577 0.9561 0.0001 0.0000

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