GENERAL INFO

Title: /vacuum/complexes fenilclpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 11 Cl 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1506.09371145 Eh
Zero-point correction 0.143198 Eh
Thermal correction to Energy 0.157398 Eh
Thermal correction to Enthalpy 0.158342 Eh
Thermal correction to Gibbs Free Energy 0.098324 Eh
Sum of electronic and zero-point Energies -1505.950514 Eh
Sum of electronic and thermal Energies -1505.936313 Eh
Sum of electronic and thermal Enthalpies -1505.935369 Eh
Sum of electronic and thermal Free Energies -1505.995387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 3.2006 0.0000 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1457 -117.6028 -84.7173 0.0262 0.0000 0.0000

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