GENERAL INFO

Title: imnme2nme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H25N4P2Pd
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: -1387.48832131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9896 0.3134 0.4025 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1436 -106.8941 -105.7963 -0.5253 -1.1818 -4.4798

JOB |

Energies

Energy Value Units
SCF Done: -1387.48832131 Eh
Zero-point correction 0.340114 Eh
Thermal correction to Energy 0.364275 Eh
Thermal correction to Enthalpy 0.365220 Eh
Thermal correction to Gibbs Free Energy 0.284858 Eh
Sum of electronic and zero-point Energies -1387.148207 Eh
Sum of electronic and thermal Energies -1387.124046 Eh
Sum of electronic and thermal Enthalpies -1387.123102 Eh
Sum of electronic and thermal Free Energies -1387.203463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9896 0.3134 0.4025 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1436 -106.8941 -105.7963 -0.5253 -1.1818 -4.4798

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