GENERAL INFO

Title: pyrazc3nme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H15N2P2Pd
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: -1119.49207808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9190 -0.0021 1.1308 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6824 -68.7315 -78.8766 -0.0039 2.4391 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1119.49207808 Eh
Zero-point correction 0.193460 Eh
Thermal correction to Energy 0.209091 Eh
Thermal correction to Enthalpy 0.210035 Eh
Thermal correction to Gibbs Free Energy 0.147570 Eh
Sum of electronic and zero-point Energies -1119.298618 Eh
Sum of electronic and thermal Energies -1119.282987 Eh
Sum of electronic and thermal Enthalpies -1119.282043 Eh
Sum of electronic and thermal Free Energies -1119.344508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9190 -0.0021 1.1308 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6823 -68.7315 -78.8766 -0.0039 2.4391 -0.0053

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