GENERAL INFO

Title: /vacuum/complexes cnincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1015.23390943 Eh
Zero-point correction 0.009603 Eh
Thermal correction to Energy 0.016667 Eh
Thermal correction to Enthalpy 0.017611 Eh
Thermal correction to Gibbs Free Energy -0.024622 Eh
Sum of electronic and zero-point Energies -1015.224307 Eh
Sum of electronic and thermal Energies -1015.217242 Eh
Sum of electronic and thermal Enthalpies -1015.216298 Eh
Sum of electronic and thermal Free Energies -1015.258532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -1.5362 0.0000 1.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2872 -66.4047 -56.3928 0.0025 0.0000 0.0000

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