GENERAL INFO

Title: /vacuum/complexes omezrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 O 4 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: -507.838738269 Eh
Zero-point correction 0.164948 Eh
Thermal correction to Energy 0.181791 Eh
Thermal correction to Enthalpy 0.182736 Eh
Thermal correction to Gibbs Free Energy 0.113543 Eh
Sum of electronic and zero-point Energies -507.673791 Eh
Sum of electronic and thermal Energies -507.656947 Eh
Sum of electronic and thermal Enthalpies -507.656003 Eh
Sum of electronic and thermal Free Energies -507.725196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0038 -0.0038 0.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7714 -67.7712 -67.8113 0.0032 -0.0021 0.0011

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