GENERAL INFO

Title: /vacuum/complexes izrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 I 1 O 3 Zr 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -404.140694531 Eh
Zero-point correction 0.124982 Eh
Thermal correction to Energy 0.139769 Eh
Thermal correction to Enthalpy 0.140714 Eh
Thermal correction to Gibbs Free Energy 0.075380 Eh
Sum of electronic and zero-point Energies -404.015712 Eh
Sum of electronic and thermal Energies -404.000925 Eh
Sum of electronic and thermal Enthalpies -403.999981 Eh
Sum of electronic and thermal Free Energies -404.065314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7437 -0.0077 0.0017 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7274 -73.4060 -73.4561 -0.0008 -0.0453 0.0211

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