GENERAL INFO

Title: cp5-nhmeomepdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H14NOP2Pd
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: -1139.30851203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9719 0.0006 -0.8772 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9073 -66.0916 -67.5588 0.0020 -6.3351 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1139.30851203 Eh
Zero-point correction 0.179272 Eh
Thermal correction to Energy 0.196145 Eh
Thermal correction to Enthalpy 0.197090 Eh
Thermal correction to Gibbs Free Energy 0.131005 Eh
Sum of electronic and zero-point Energies -1139.129240 Eh
Sum of electronic and thermal Energies -1139.112367 Eh
Sum of electronic and thermal Enthalpies -1139.111422 Eh
Sum of electronic and thermal Free Energies -1139.177507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9719 0.0006 -0.8772 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9073 -66.0916 -67.5588 0.0020 -6.3351 -0.0002

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