GENERAL INFO

Title: /vacuum/complexes ohpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.669961816 Eh
Zero-point correction 0.075788 Eh
Thermal correction to Energy 0.085352 Eh
Thermal correction to Enthalpy 0.086297 Eh
Thermal correction to Gibbs Free Energy 0.039964 Eh
Sum of electronic and zero-point Energies -890.594173 Eh
Sum of electronic and thermal Energies -890.584609 Eh
Sum of electronic and thermal Enthalpies -890.583665 Eh
Sum of electronic and thermal Free Energies -890.629997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5315 -2.2555 0.0015 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2296 -63.4132 -57.5247 4.7084 0.0015 0.0040

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