GENERAL INFO

Title: /in_vacuum Pd(PR3)2(Toluene)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 43 H 38 P 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2469.79600236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 1.3427 2.1691 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3726 -256.2390 -251.6552 10.9684 20.4398 26.4406

JOB |

Energies

Energy Value Units
SCF Done: -2469.79600236 Eh
Zero-point correction 0.660657 Eh
Thermal correction to Energy 0.704651 Eh
Thermal correction to Enthalpy 0.705595 Eh
Thermal correction to Gibbs Free Energy 0.579442 Eh
Sum of electronic and zero-point Energies -2469.135346 Eh
Sum of electronic and thermal Energies -2469.091352 Eh
Sum of electronic and thermal Enthalpies -2469.090407 Eh
Sum of electronic and thermal Free Energies -2469.216561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 1.3427 2.1691 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3726 -256.2390 -251.6552 10.9684 20.4398 26.4406

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