GENERAL INFO

Title: /vacuum/complexes ozrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -467.974522680 Eh
Zero-point correction 0.124541 Eh
Thermal correction to Energy 0.138134 Eh
Thermal correction to Enthalpy 0.139078 Eh
Thermal correction to Gibbs Free Energy 0.081224 Eh
Sum of electronic and zero-point Energies -467.849982 Eh
Sum of electronic and thermal Energies -467.836389 Eh
Sum of electronic and thermal Enthalpies -467.835445 Eh
Sum of electronic and thermal Free Energies -467.893299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 0.0062 -1.3756 1.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0569 -77.0128 -85.5059 -0.0484 0.0071 0.0170

Report data Creative Commons License
This HTML file Creative Commons License