GENERAL INFO

Title: imme2nme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H19N2P2Pd
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: -1198.18348204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2252 0.0000 -0.0004 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7552 -80.5013 -85.1514 0.0003 0.0007 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1198.18348204 Eh
Zero-point correction 0.249981 Eh
Thermal correction to Energy 0.268748 Eh
Thermal correction to Enthalpy 0.269693 Eh
Thermal correction to Gibbs Free Energy 0.201604 Eh
Sum of electronic and zero-point Energies -1197.933501 Eh
Sum of electronic and thermal Energies -1197.914734 Eh
Sum of electronic and thermal Enthalpies -1197.913790 Eh
Sum of electronic and thermal Free Energies -1197.981878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2252 0.0000 -0.0004 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7552 -80.5013 -85.1514 0.0003 0.0007 -0.0132

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