GENERAL INFO

Title: /vacuum/complexes ch3-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 P 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -854.745332033 Eh
Zero-point correction 0.098323 Eh
Thermal correction to Energy 0.108128 Eh
Thermal correction to Enthalpy 0.109073 Eh
Thermal correction to Gibbs Free Energy 0.062429 Eh
Sum of electronic and zero-point Energies -854.647009 Eh
Sum of electronic and thermal Energies -854.637204 Eh
Sum of electronic and thermal Enthalpies -854.636259 Eh
Sum of electronic and thermal Free Energies -854.682903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 -0.6837 0.0000 0.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7426 -66.4457 -58.6451 -0.2994 -0.0002 0.0002

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