GENERAL INFO

Title: dpyim-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C11H8Cl2InN2
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: -1455.68266772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2579 -0.0001 0.0008 9.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1412 -75.5822 -111.6758 -0.0007 -0.0033 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1455.68266772 Eh
Zero-point correction 0.170047 Eh
Thermal correction to Energy 0.184198 Eh
Thermal correction to Enthalpy 0.185142 Eh
Thermal correction to Gibbs Free Energy 0.126338 Eh
Sum of electronic and zero-point Energies -1455.512621 Eh
Sum of electronic and thermal Energies -1455.498470 Eh
Sum of electronic and thermal Enthalpies -1455.497525 Eh
Sum of electronic and thermal Free Energies -1455.556330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2579 -0.0001 0.0008 9.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1412 -75.5822 -111.6758 -0.0007 -0.0033 -0.0008

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