GENERAL INFO

Title: /vacuum/complexes cnpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 N 1 P 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.709157114 Eh
Zero-point correction 0.071395 Eh
Thermal correction to Energy 0.081502 Eh
Thermal correction to Enthalpy 0.082447 Eh
Thermal correction to Gibbs Free Energy 0.033455 Eh
Sum of electronic and zero-point Energies -907.637763 Eh
Sum of electronic and thermal Energies -907.627655 Eh
Sum of electronic and thermal Enthalpies -907.626711 Eh
Sum of electronic and thermal Free Energies -907.675702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 5.8470 0.0002 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7777 -83.0583 -61.0573 0.0086 0.0000 0.0003

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