GENERAL INFO

Title: spmnme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H19N2P2Pd
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: -1160.05775452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1012 -0.2075 0.0000 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7511 -74.3472 -83.7301 0.5958 0.0010 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1160.05775452 Eh
Zero-point correction 0.246612 Eh
Thermal correction to Energy 0.263711 Eh
Thermal correction to Enthalpy 0.264655 Eh
Thermal correction to Gibbs Free Energy 0.200051 Eh
Sum of electronic and zero-point Energies -1159.811143 Eh
Sum of electronic and thermal Energies -1159.794043 Eh
Sum of electronic and thermal Enthalpies -1159.793099 Eh
Sum of electronic and thermal Free Energies -1159.857703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1012 -0.2075 0.0000 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7511 -74.3472 -83.7302 0.5958 0.0010 -0.0033

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