GENERAL INFO

Title: /vacuum/complexes ipdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 I 1 P 2 Pd 1
Calculation type: Single point TS
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: -826.330628526 Eh
Zero-point correction 0.064124 Eh
Thermal correction to Energy 0.073611 Eh
Thermal correction to Enthalpy 0.074555 Eh
Thermal correction to Gibbs Free Energy 0.026011 Eh
Sum of electronic and zero-point Energies -826.266505 Eh
Sum of electronic and thermal Energies -826.257017 Eh
Sum of electronic and thermal Enthalpies -826.256073 Eh
Sum of electronic and thermal Free Energies -826.304618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -5.0546 0.0000 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4587 -78.1711 -52.4345 0.0072 0.0000 0.0000

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