GENERAL INFO

Title: /vacuum/complexes ch3-zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: -432.563470887 Eh
Zero-point correction 0.158478 Eh
Thermal correction to Energy 0.173966 Eh
Thermal correction to Enthalpy 0.174910 Eh
Thermal correction to Gibbs Free Energy 0.109700 Eh
Sum of electronic and zero-point Energies -432.404993 Eh
Sum of electronic and thermal Energies -432.389505 Eh
Sum of electronic and thermal Enthalpies -432.388561 Eh
Sum of electronic and thermal Free Energies -432.453771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.0056 -2.1338 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2656 -62.2617 -70.1353 -0.0097 -0.0019 -0.0003

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