GENERAL INFO

Title: imf2nme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H9F2N2PPd
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: -974.427989059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -0.0024 -0.0075 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9501 -77.2570 -88.4117 0.0211 0.0474 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -974.427989059 Eh
Zero-point correction 0.139887 Eh
Thermal correction to Energy 0.154084 Eh
Thermal correction to Enthalpy 0.155028 Eh
Thermal correction to Gibbs Free Energy 0.096356 Eh
Sum of electronic and zero-point Energies -974.288102 Eh
Sum of electronic and thermal Energies -974.273905 Eh
Sum of electronic and thermal Enthalpies -974.272961 Eh
Sum of electronic and thermal Free Energies -974.331633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -0.0024 -0.0075 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9501 -77.2570 -88.4117 0.0211 0.0474 0.0000

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