GENERAL INFO

Title: imf2nme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6Cl2F2InN2
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: -1425.47621114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8529 0.1107 0.0032 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0459 -70.8463 -81.9917 0.3064 0.0001 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1425.47621114 Eh
Zero-point correction 0.116538 Eh
Thermal correction to Energy 0.130839 Eh
Thermal correction to Enthalpy 0.131783 Eh
Thermal correction to Gibbs Free Energy 0.071961 Eh
Sum of electronic and zero-point Energies -1425.359674 Eh
Sum of electronic and thermal Energies -1425.345372 Eh
Sum of electronic and thermal Enthalpies -1425.344428 Eh
Sum of electronic and thermal Free Energies -1425.404250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8529 0.1107 0.0032 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0459 -70.8463 -81.9917 0.3064 0.0001 0.0346

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