GENERAL INFO

Title: cp6-nme2omepdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H16NOP2Pd
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: -1178.62456126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5566 -0.3682 0.0173 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3013 -74.1110 -72.3540 5.9374 -0.1590 0.2472

JOB |

Energies

Energy Value Units
SCF Done: -1178.62456126 Eh
Zero-point correction 0.207312 Eh
Thermal correction to Energy 0.225647 Eh
Thermal correction to Enthalpy 0.226592 Eh
Thermal correction to Gibbs Free Energy 0.157406 Eh
Sum of electronic and zero-point Energies -1178.417249 Eh
Sum of electronic and thermal Energies -1178.398914 Eh
Sum of electronic and thermal Enthalpies -1178.397970 Eh
Sum of electronic and thermal Free Energies -1178.467155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5566 -0.3682 0.0173 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3013 -74.1110 -72.3540 5.9374 -0.1590 0.2472

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