GENERAL INFO

Title: cp8-nipr2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H28Cl2InN2
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: -1620.16278804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2760 -0.0012 -0.0005 8.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3788 -108.9189 -137.6457 -0.0017 -0.0026 -0.1743

JOB |

Energies

Energy Value Units
SCF Done: -1620.16278804 Eh
Zero-point correction 0.416191 Eh
Thermal correction to Energy 0.442741 Eh
Thermal correction to Enthalpy 0.443685 Eh
Thermal correction to Gibbs Free Energy 0.356513 Eh
Sum of electronic and zero-point Energies -1619.746597 Eh
Sum of electronic and thermal Energies -1619.720047 Eh
Sum of electronic and thermal Enthalpies -1619.719103 Eh
Sum of electronic and thermal Free Energies -1619.806275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2760 -0.0012 -0.0005 8.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3788 -108.9189 -137.6457 -0.0017 -0.0026 -0.1743

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