GENERAL INFO

Title: /vacuum/complexes h2spdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 P 2 Pd 1 S 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: -1214.03902694 Eh
Zero-point correction 0.082402 Eh
Thermal correction to Energy 0.092960 Eh
Thermal correction to Enthalpy 0.093904 Eh
Thermal correction to Gibbs Free Energy 0.044691 Eh
Sum of electronic and zero-point Energies -1213.956625 Eh
Sum of electronic and thermal Energies -1213.946067 Eh
Sum of electronic and thermal Enthalpies -1213.945123 Eh
Sum of electronic and thermal Free Energies -1213.994336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7573 1.1396 1.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9369 -49.0911 -60.1344 0.0001 -0.0001 4.0033

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