GENERAL INFO

Title: /vacuum/complexes fenilpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 12 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1046.49687746 Eh
Zero-point correction 0.152704 Eh
Thermal correction to Energy 0.165662 Eh
Thermal correction to Enthalpy 0.166606 Eh
Thermal correction to Gibbs Free Energy 0.110255 Eh
Sum of electronic and zero-point Energies -1046.344174 Eh
Sum of electronic and thermal Energies -1046.331216 Eh
Sum of electronic and thermal Enthalpies -1046.330272 Eh
Sum of electronic and thermal Free Energies -1046.386623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.6826 0.0000 0.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7225 -93.5014 -73.9332 -0.0005 0.0000 0.0000

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