GENERAL INFO

Title: imnme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H15N2P2Pd
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: -1119.53175792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0099 0.0004 0.0003 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3332 -67.7474 -72.3576 -0.0073 -0.0005 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1119.53175792 Eh
Zero-point correction 0.193740 Eh
Thermal correction to Energy 0.209408 Eh
Thermal correction to Enthalpy 0.210353 Eh
Thermal correction to Gibbs Free Energy 0.148367 Eh
Sum of electronic and zero-point Energies -1119.338018 Eh
Sum of electronic and thermal Energies -1119.322350 Eh
Sum of electronic and thermal Enthalpies -1119.321405 Eh
Sum of electronic and thermal Free Energies -1119.383391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0099 0.0004 0.0003 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3332 -67.7474 -72.3576 -0.0073 -0.0004 -0.0021

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