GENERAL INFO

Title: imnpri2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H19N2PPd
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: -933.251455077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2013 -0.0061 -0.0127 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7750 -93.0327 -108.5384 -0.0143 -0.0045 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -933.251455077 Eh
Zero-point correction 0.269620 Eh
Thermal correction to Energy 0.287055 Eh
Thermal correction to Enthalpy 0.287999 Eh
Thermal correction to Gibbs Free Energy 0.221846 Eh
Sum of electronic and zero-point Energies -932.981835 Eh
Sum of electronic and thermal Energies -932.964400 Eh
Sum of electronic and thermal Enthalpies -932.963456 Eh
Sum of electronic and thermal Free Energies -933.029609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2013 -0.0061 -0.0127 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7750 -93.0327 -108.5384 -0.0143 -0.0045 0.0004

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