GENERAL INFO

Title: /vacuum/complexes opdhph32_nhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.023190801 Eh
Zero-point correction 0.061746 Eh
Thermal correction to Energy 0.070077 Eh
Thermal correction to Enthalpy 0.071021 Eh
Thermal correction to Gibbs Free Energy 0.027142 Eh
Sum of electronic and zero-point Energies -889.961445 Eh
Sum of electronic and thermal Energies -889.953114 Eh
Sum of electronic and thermal Enthalpies -889.952169 Eh
Sum of electronic and thermal Free Energies -889.996049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -5.6740 0.0008 5.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1012 -84.2251 -64.5018 0.0042 0.0000 -0.0042

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