GENERAL INFO

Title: imnh2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4Cl2InN2
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.39239174 Eh
Zero-point correction 0.076996 Eh
Thermal correction to Energy 0.086177 Eh
Thermal correction to Enthalpy 0.087121 Eh
Thermal correction to Gibbs Free Energy 0.038029 Eh
Sum of electronic and zero-point Energies -1148.315396 Eh
Sum of electronic and thermal Energies -1148.306215 Eh
Sum of electronic and thermal Enthalpies -1148.305270 Eh
Sum of electronic and thermal Free Energies -1148.354363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4723 -0.0047 0.0000 9.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4012 -56.4266 -63.6255 -0.0096 0.0002 0.0000

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