GENERAL INFO

Title: cp3-ph2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H13PPd
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: -1048.68164264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9629 0.0008 0.0075 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9028 -98.2930 -130.2234 -0.0024 -0.0653 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1048.68164264 Eh
Zero-point correction 0.225529 Eh
Thermal correction to Energy 0.242735 Eh
Thermal correction to Enthalpy 0.243679 Eh
Thermal correction to Gibbs Free Energy 0.174132 Eh
Sum of electronic and zero-point Energies -1048.456114 Eh
Sum of electronic and thermal Energies -1048.438908 Eh
Sum of electronic and thermal Enthalpies -1048.437964 Eh
Sum of electronic and thermal Free Energies -1048.507510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9629 0.0008 0.0075 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9028 -98.2930 -130.2234 -0.0024 -0.0653 -0.0001

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