GENERAL INFO

Title: simnme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H17N2P2Pd
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.73985942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2611 -0.0004 0.0002 2.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3875 -67.2936 -77.8803 -0.0011 -0.0007 -0.1664

JOB |

Energies

Energy Value Units
SCF Done: -1120.73985942 Eh
Zero-point correction 0.217143 Eh
Thermal correction to Energy 0.233412 Eh
Thermal correction to Enthalpy 0.234357 Eh
Thermal correction to Gibbs Free Energy 0.171410 Eh
Sum of electronic and zero-point Energies -1120.522717 Eh
Sum of electronic and thermal Energies -1120.506447 Eh
Sum of electronic and thermal Enthalpies -1120.505503 Eh
Sum of electronic and thermal Free Energies -1120.568450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2611 -0.0004 0.0002 2.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3875 -67.2936 -77.8803 -0.0011 -0.0007 -0.1664

Report data Creative Commons License
This HTML file Creative Commons License