GENERAL INFO

Title: imnph2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H15N2PPd
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: -1159.46454502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 2.7695 -0.0046 2.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2247 -121.2798 -134.9648 0.0027 -1.4453 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1159.46454502 Eh
Zero-point correction 0.260896 Eh
Thermal correction to Energy 0.279204 Eh
Thermal correction to Enthalpy 0.280148 Eh
Thermal correction to Gibbs Free Energy 0.210456 Eh
Sum of electronic and zero-point Energies -1159.203649 Eh
Sum of electronic and thermal Energies -1159.185341 Eh
Sum of electronic and thermal Enthalpies -1159.184397 Eh
Sum of electronic and thermal Free Energies -1159.254089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 2.7695 -0.0046 2.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2248 -121.2798 -134.9648 0.0027 -1.4453 -0.0082

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