GENERAL INFO

Title: /vacuum/complexes pcl3pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 Cl 3 P 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2536.65080911 Eh
Zero-point correction 0.070200 Eh
Thermal correction to Energy 0.083252 Eh
Thermal correction to Enthalpy 0.084196 Eh
Thermal correction to Gibbs Free Energy 0.028258 Eh
Sum of electronic and zero-point Energies -2536.580609 Eh
Sum of electronic and thermal Energies -2536.567557 Eh
Sum of electronic and thermal Enthalpies -2536.566613 Eh
Sum of electronic and thermal Free Energies -2536.622552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0880 -4.4732 0.0000 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4981 -81.8668 -67.2220 -3.2046 0.0000 0.0000

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