GENERAL INFO

Title: imnme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8Cl2InN2
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: -1227.03213725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3586 0.0015 0.0004 9.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2562 -61.7753 -75.3089 0.0004 0.0012 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1227.03213725 Eh
Zero-point correction 0.132788 Eh
Thermal correction to Energy 0.145286 Eh
Thermal correction to Enthalpy 0.146230 Eh
Thermal correction to Gibbs Free Energy 0.090386 Eh
Sum of electronic and zero-point Energies -1226.899349 Eh
Sum of electronic and thermal Energies -1226.886851 Eh
Sum of electronic and thermal Enthalpies -1226.885907 Eh
Sum of electronic and thermal Free Energies -1226.941751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3586 0.0015 0.0004 9.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2562 -61.7753 -75.3089 0.0004 0.0012 -0.0013

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