GENERAL INFO

Title: /vacuum/complexes ohzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 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: -468.531877942 Eh
Zero-point correction 0.135481 Eh
Thermal correction to Energy 0.150930 Eh
Thermal correction to Enthalpy 0.151874 Eh
Thermal correction to Gibbs Free Energy 0.087274 Eh
Sum of electronic and zero-point Energies -468.396397 Eh
Sum of electronic and thermal Energies -468.380948 Eh
Sum of electronic and thermal Enthalpies -468.380004 Eh
Sum of electronic and thermal Free Energies -468.444603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 -0.0254 -0.5222 0.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0675 -61.2196 -61.4678 -0.0233 2.3216 -0.0836

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