GENERAL INFO

Title: /vacuum/complexes h2ozrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 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: -468.878320578 Eh
Zero-point correction 0.149620 Eh
Thermal correction to Energy 0.165087 Eh
Thermal correction to Enthalpy 0.166031 Eh
Thermal correction to Gibbs Free Energy 0.102225 Eh
Sum of electronic and zero-point Energies -468.728700 Eh
Sum of electronic and thermal Energies -468.713234 Eh
Sum of electronic and thermal Enthalpies -468.712290 Eh
Sum of electronic and thermal Free Energies -468.776096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5080 -0.0039 4.5147 4.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9226 -50.9930 -35.0037 -0.0220 1.5008 -0.0151

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