GENERAL INFO

Title: cp7-ome2pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H13O2P2Pd
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: -1159.15126459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6928 0.0008 -0.0001 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9183 -62.6313 -63.4942 0.0006 -0.0001 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1159.15126459 Eh
Zero-point correction 0.166319 Eh
Thermal correction to Energy 0.183139 Eh
Thermal correction to Enthalpy 0.184083 Eh
Thermal correction to Gibbs Free Energy 0.117121 Eh
Sum of electronic and zero-point Energies -1158.984945 Eh
Sum of electronic and thermal Energies -1158.968125 Eh
Sum of electronic and thermal Enthalpies -1158.967181 Eh
Sum of electronic and thermal Free Energies -1159.034144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6928 0.0008 -0.0001 0.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9183 -62.6313 -63.4942 0.0006 -0.0001 0.0032

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