GENERAL INFO

Title: /vacuum/complexes nchincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Cl 2 In 1 N 1
Calculation type: Single point Structure
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: -1015.55255772 Eh
Zero-point correction 0.020602 Eh
Thermal correction to Energy 0.028039 Eh
Thermal correction to Enthalpy 0.028983 Eh
Thermal correction to Gibbs Free Energy -0.014151 Eh
Sum of electronic and zero-point Energies -1015.531955 Eh
Sum of electronic and thermal Energies -1015.524519 Eh
Sum of electronic and thermal Enthalpies -1015.523574 Eh
Sum of electronic and thermal Free Energies -1015.566709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 8.1698 -0.0001 8.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9939 -10.9974 -43.0068 0.1358 0.0000 0.0002

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