GENERAL INFO

Title: pyrazc3nme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H11N2PPd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.920193164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6154 1.7358 0.1241 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6932 -72.3683 -82.2372 1.6742 0.7621 -0.0985

JOB |

Energies

Energy Value Units
SCF Done: -775.920193164 Eh
Zero-point correction 0.155655 Eh
Thermal correction to Energy 0.167947 Eh
Thermal correction to Enthalpy 0.168891 Eh
Thermal correction to Gibbs Free Energy 0.114391 Eh
Sum of electronic and zero-point Energies -775.764538 Eh
Sum of electronic and thermal Energies -775.752246 Eh
Sum of electronic and thermal Enthalpies -775.751302 Eh
Sum of electronic and thermal Free Energies -775.805802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6154 1.7358 0.1241 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6932 -72.3683 -82.2372 1.6742 0.7621 -0.0985

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