GENERAL INFO

Title: simnme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H10Cl2InN2
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: -1228.23421963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3419 0.0000 0.0000 9.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5154 -67.2049 -74.1074 0.0000 0.0000 -5.6079

JOB |

Energies

Energy Value Units
SCF Done: -1228.23421963 Eh
Zero-point correction 0.155902 Eh
Thermal correction to Energy 0.169176 Eh
Thermal correction to Enthalpy 0.170121 Eh
Thermal correction to Gibbs Free Energy 0.112742 Eh
Sum of electronic and zero-point Energies -1228.078318 Eh
Sum of electronic and thermal Energies -1228.065043 Eh
Sum of electronic and thermal Enthalpies -1228.064099 Eh
Sum of electronic and thermal Free Energies -1228.121478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3419 0.0000 0.0000 9.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5154 -67.2049 -74.1074 0.0000 0.0000 -5.6079

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