GENERAL INFO

Title: /vacuum/complexes copdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 O 1 P 1 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: -584.459653992 Eh
Zero-point correction 0.034307 Eh
Thermal correction to Energy 0.041135 Eh
Thermal correction to Enthalpy 0.042079 Eh
Thermal correction to Gibbs Free Energy 0.001856 Eh
Sum of electronic and zero-point Energies -584.425347 Eh
Sum of electronic and thermal Energies -584.418519 Eh
Sum of electronic and thermal Enthalpies -584.417575 Eh
Sum of electronic and thermal Free Energies -584.457798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8144 1.4761 -3.4072 3.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7430 -45.3513 -42.9153 -0.3088 0.7138 -1.2969

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