GENERAL INFO

Title: /vacuum/complexes ofenozrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 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: -622.479526712 Eh
Zero-point correction 0.196302 Eh
Thermal correction to Energy 0.213993 Eh
Thermal correction to Enthalpy 0.214937 Eh
Thermal correction to Gibbs Free Energy 0.143666 Eh
Sum of electronic and zero-point Energies -622.283225 Eh
Sum of electronic and thermal Energies -622.265534 Eh
Sum of electronic and thermal Enthalpies -622.264590 Eh
Sum of electronic and thermal Free Energies -622.335861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7162 -0.0007 0.0109 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4355 -64.7497 -74.8518 0.0013 -0.7031 0.0009

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