GENERAL INFO

Title: /vacuum/complexes clpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 Cl 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1275.09793385 Eh
Zero-point correction 0.064577 Eh
Thermal correction to Energy 0.073903 Eh
Thermal correction to Enthalpy 0.074847 Eh
Thermal correction to Gibbs Free Energy 0.027774 Eh
Sum of electronic and zero-point Energies -1275.033357 Eh
Sum of electronic and thermal Energies -1275.024031 Eh
Sum of electronic and thermal Enthalpies -1275.023087 Eh
Sum of electronic and thermal Free Energies -1275.070159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4830 0.0000 4.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4888 -75.3150 -43.6836 -0.0003 0.0000 0.0000

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