GENERAL INFO

Title: /vacuum/complexes hzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 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: -393.232527165 Eh
Zero-point correction 0.130096 Eh
Thermal correction to Energy 0.143172 Eh
Thermal correction to Enthalpy 0.144117 Eh
Thermal correction to Gibbs Free Energy 0.084961 Eh
Sum of electronic and zero-point Energies -393.102431 Eh
Sum of electronic and thermal Energies -393.089355 Eh
Sum of electronic and thermal Enthalpies -393.088410 Eh
Sum of electronic and thermal Free Energies -393.147566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0023 -2.9881 2.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8624 -54.8862 -65.7760 0.0123 0.0054 0.0027

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