GENERAL INFO

Title: /vacuum/complexes nchpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -908.087756267 Eh
Zero-point correction 0.082507 Eh
Thermal correction to Energy 0.093062 Eh
Thermal correction to Enthalpy 0.094007 Eh
Thermal correction to Gibbs Free Energy 0.044924 Eh
Sum of electronic and zero-point Energies -908.005250 Eh
Sum of electronic and thermal Energies -907.994694 Eh
Sum of electronic and thermal Enthalpies -907.993750 Eh
Sum of electronic and thermal Free Energies -908.042833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 3.4614 0.0007 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4627 -30.3882 -57.8702 -0.0099 0.0004 -0.0001

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