GENERAL INFO

Title: /vacuum/complexes fenilclpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 Cl 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: -1162.39645946 Eh
Zero-point correction 0.105433 Eh
Thermal correction to Energy 0.116328 Eh
Thermal correction to Enthalpy 0.117272 Eh
Thermal correction to Gibbs Free Energy 0.065233 Eh
Sum of electronic and zero-point Energies -1162.291027 Eh
Sum of electronic and thermal Energies -1162.280131 Eh
Sum of electronic and thermal Enthalpies -1162.279187 Eh
Sum of electronic and thermal Free Energies -1162.331226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -0.0027 -0.0065 1.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5994 -87.8980 -93.8557 -0.0109 -0.0202 0.0008

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