GENERAL INFO

Title: cp7-ome2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H9O2PPd
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.596912963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 0.0125 -0.0001 0.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8664 -60.0238 -77.6519 -0.0057 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -815.596912963 Eh
Zero-point correction 0.128796 Eh
Thermal correction to Energy 0.142389 Eh
Thermal correction to Enthalpy 0.143333 Eh
Thermal correction to Gibbs Free Energy 0.082879 Eh
Sum of electronic and zero-point Energies -815.468117 Eh
Sum of electronic and thermal Energies -815.454524 Eh
Sum of electronic and thermal Enthalpies -815.453580 Eh
Sum of electronic and thermal Free Energies -815.514034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 0.0125 -0.0001 0.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8664 -60.0238 -77.6519 -0.0057 -0.0001 -0.0004

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