GENERAL INFO

Title: imnet2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12Cl2InN2
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: -1305.67862457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8158 0.0011 -0.0002 8.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8779 -69.1755 -87.9176 0.0003 -0.0001 0.3793

JOB |

Energies

Energy Value Units
SCF Done: -1305.67862457 Eh
Zero-point correction 0.190268 Eh
Thermal correction to Energy 0.205061 Eh
Thermal correction to Enthalpy 0.206005 Eh
Thermal correction to Gibbs Free Energy 0.145426 Eh
Sum of electronic and zero-point Energies -1305.488356 Eh
Sum of electronic and thermal Energies -1305.473564 Eh
Sum of electronic and thermal Enthalpies -1305.472620 Eh
Sum of electronic and thermal Free Energies -1305.533199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8158 0.0011 -0.0002 8.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8779 -69.1755 -87.9176 0.0003 -0.0001 0.3793

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