GENERAL INFO

Title: imnph2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H19N2P2Pd
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: -1503.04015621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6410 0.0001 0.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6495 -123.7280 -130.6085 0.0001 8.5701 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1503.04015621 Eh
Zero-point correction 0.299341 Eh
Thermal correction to Energy 0.320615 Eh
Thermal correction to Enthalpy 0.321559 Eh
Thermal correction to Gibbs Free Energy 0.246628 Eh
Sum of electronic and zero-point Energies -1502.740815 Eh
Sum of electronic and thermal Energies -1502.719541 Eh
Sum of electronic and thermal Enthalpies -1502.718597 Eh
Sum of electronic and thermal Free Energies -1502.793528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6410 0.0001 0.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6495 -123.7280 -130.6085 0.0001 8.5701 -0.0008

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