GENERAL INFO

Title: /vacuum/complexes fenilomepdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 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: -817.319863775 Eh
Zero-point correction 0.147493 Eh
Thermal correction to Energy 0.159719 Eh
Thermal correction to Enthalpy 0.160663 Eh
Thermal correction to Gibbs Free Energy 0.105806 Eh
Sum of electronic and zero-point Energies -817.172371 Eh
Sum of electronic and thermal Energies -817.160145 Eh
Sum of electronic and thermal Enthalpies -817.159201 Eh
Sum of electronic and thermal Free Energies -817.214058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9784 -1.3144 -0.0161 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6324 -89.8612 -94.2478 6.9600 -0.0059 -0.0006

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