GENERAL INFO

Title: h2_eta1_incl2_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2Cl2In
Calculation type: Single point Minimum
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: -923.237376267 Eh
Zero-point correction 0.013459 Eh
Thermal correction to Energy 0.020136 Eh
Thermal correction to Enthalpy 0.021081 Eh
Thermal correction to Gibbs Free Energy -0.018837 Eh
Sum of electronic and zero-point Energies -923.223917 Eh
Sum of electronic and thermal Energies -923.217240 Eh
Sum of electronic and thermal Enthalpies -923.216296 Eh
Sum of electronic and thermal Free Energies -923.256214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4663 0.0000 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8408 -27.8581 -33.5423 0.0000 0.0000 0.0000

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