GENERAL INFO

Title: pyc4nh-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H12NP2Pd
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: -1062.93808520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0546 0.0002 0.0000 7.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0406 -63.1816 -72.8807 0.0000 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1062.93808520 Eh
Zero-point correction 0.155649 Eh
Thermal correction to Energy 0.168491 Eh
Thermal correction to Enthalpy 0.169435 Eh
Thermal correction to Gibbs Free Energy 0.113920 Eh
Sum of electronic and zero-point Energies -1062.782436 Eh
Sum of electronic and thermal Energies -1062.769594 Eh
Sum of electronic and thermal Enthalpies -1062.768650 Eh
Sum of electronic and thermal Free Energies -1062.824166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0546 0.0002 0.0000 7.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0406 -63.1816 -72.8807 0.0000 0.0007 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License