GENERAL INFO

Title: cp5-nhmeomepdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H10NOPPd
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: -795.745204754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9457 -0.5426 0.1857 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0861 -63.3910 -79.8657 6.4891 -0.3418 -0.2793

JOB |

Energies

Energy Value Units
SCF Done: -795.745204754 Eh
Zero-point correction 0.141378 Eh
Thermal correction to Energy 0.155144 Eh
Thermal correction to Enthalpy 0.156088 Eh
Thermal correction to Gibbs Free Energy 0.096385 Eh
Sum of electronic and zero-point Energies -795.603827 Eh
Sum of electronic and thermal Energies -795.590061 Eh
Sum of electronic and thermal Enthalpies -795.589117 Eh
Sum of electronic and thermal Free Energies -795.648820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9457 -0.5426 0.1857 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0861 -63.3910 -79.8657 6.4891 -0.3418 -0.2793

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