GENERAL INFO

Title: /vacuum/complexes omepdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -929.974812825 Eh
Zero-point correction 0.104256 Eh
Thermal correction to Energy 0.115112 Eh
Thermal correction to Enthalpy 0.116057 Eh
Thermal correction to Gibbs Free Energy 0.066488 Eh
Sum of electronic and zero-point Energies -929.870557 Eh
Sum of electronic and thermal Energies -929.859700 Eh
Sum of electronic and thermal Enthalpies -929.858756 Eh
Sum of electronic and thermal Free Energies -929.908324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 -1.5233 -1.0245 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1109 -69.6009 -65.1642 2.0462 0.8785 -3.2808

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