GENERAL INFO

Title: /vacuum/complexes omepdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 O 1 P 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.273723911 Eh
Zero-point correction 0.065756 Eh
Thermal correction to Energy 0.073520 Eh
Thermal correction to Enthalpy 0.074464 Eh
Thermal correction to Gibbs Free Energy 0.031680 Eh
Sum of electronic and zero-point Energies -586.207968 Eh
Sum of electronic and thermal Energies -586.200204 Eh
Sum of electronic and thermal Enthalpies -586.199260 Eh
Sum of electronic and thermal Free Energies -586.242044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9858 1.3031 0.0000 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3674 -56.2543 -55.4599 2.6808 0.0002 -0.0001

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