GENERAL INFO

Title: simnme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H13N2PPd
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: -777.175658616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7982 -0.0097 -0.0145 3.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5747 -73.2142 -81.8464 -0.0182 0.0126 -0.0660

JOB |

Energies

Energy Value Units
SCF Done: -777.175658616 Eh
Zero-point correction 0.179076 Eh
Thermal correction to Energy 0.192022 Eh
Thermal correction to Enthalpy 0.192967 Eh
Thermal correction to Gibbs Free Energy 0.137387 Eh
Sum of electronic and zero-point Energies -776.996582 Eh
Sum of electronic and thermal Energies -776.983636 Eh
Sum of electronic and thermal Enthalpies -776.982692 Eh
Sum of electronic and thermal Free Energies -777.038272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7982 -0.0097 -0.0145 3.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5747 -73.2142 -81.8464 -0.0182 0.0126 -0.0660

Report data Creative Commons License
This HTML file Creative Commons License