GENERAL INFO

Title: /vacuum/complexes cnpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 P 1 Pd 1
Calculation type: Single point Structure
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: -564.028420324 Eh
Zero-point correction 0.033850 Eh
Thermal correction to Energy 0.040509 Eh
Thermal correction to Enthalpy 0.041453 Eh
Thermal correction to Gibbs Free Energy 0.002475 Eh
Sum of electronic and zero-point Energies -563.994570 Eh
Sum of electronic and thermal Energies -563.987911 Eh
Sum of electronic and thermal Enthalpies -563.986967 Eh
Sum of electronic and thermal Free Energies -564.025945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9053 0.3164 1.6986 9.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3472 -52.5275 -53.6119 1.0943 5.8881 -0.2088

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