GENERAL INFO

Title: spmnme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H12Cl2InN2
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: -1267.55496980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2278 0.5576 0.6631 9.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3522 -72.6570 -80.0042 -0.8366 -0.2788 -11.0058

JOB |

Energies

Energy Value Units
SCF Done: -1267.55496980 Eh
Zero-point correction 0.185162 Eh
Thermal correction to Energy 0.199350 Eh
Thermal correction to Enthalpy 0.200294 Eh
Thermal correction to Gibbs Free Energy 0.140997 Eh
Sum of electronic and zero-point Energies -1267.369808 Eh
Sum of electronic and thermal Energies -1267.355620 Eh
Sum of electronic and thermal Enthalpies -1267.354676 Eh
Sum of electronic and thermal Free Energies -1267.413972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2278 0.5576 0.6631 9.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3522 -72.6570 -80.0042 -0.8366 -0.2788 -11.0058

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