GENERAL INFO

Title: /vacuum/complexes cchpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 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: -547.899350189 Eh
Zero-point correction 0.043429 Eh
Thermal correction to Energy 0.050535 Eh
Thermal correction to Enthalpy 0.051479 Eh
Thermal correction to Gibbs Free Energy 0.011868 Eh
Sum of electronic and zero-point Energies -547.855921 Eh
Sum of electronic and thermal Energies -547.848816 Eh
Sum of electronic and thermal Enthalpies -547.847871 Eh
Sum of electronic and thermal Free Energies -547.887482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2466 0.7087 2.0134 5.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1955 -55.8376 -57.3297 -1.5608 -4.4389 -0.5995

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