GENERAL INFO

Title: imcn2nme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H9N4PPd
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: -960.452349603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2751 -0.0031 -0.0038 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4616 -98.0945 -99.8480 -0.0370 0.0935 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -960.452349603 Eh
Zero-point correction 0.152817 Eh
Thermal correction to Energy 0.168906 Eh
Thermal correction to Enthalpy 0.169851 Eh
Thermal correction to Gibbs Free Energy 0.106375 Eh
Sum of electronic and zero-point Energies -960.299533 Eh
Sum of electronic and thermal Energies -960.283443 Eh
Sum of electronic and thermal Enthalpies -960.282499 Eh
Sum of electronic and thermal Free Energies -960.345975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2751 -0.0031 -0.0038 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4616 -98.0945 -99.8480 -0.0370 0.0935 0.0001

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