GENERAL INFO

Title: 000089463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.655703908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7445 -1.2467 2.5208 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2945 -71.1479 -84.0588 -3.9196 2.4226 6.3530

JOB |

Energies

Energy Value Units
SCF Done: -652.655747099 Eh
Zero-point correction 0.239686 Eh
Thermal correction to Energy 0.256045 Eh
Thermal correction to Enthalpy 0.256989 Eh
Thermal correction to Gibbs Free Energy 0.193043 Eh
Sum of electronic and zero-point Energies -652.416061 Eh
Sum of electronic and thermal Energies -652.399703 Eh
Sum of electronic and thermal Enthalpies -652.398758 Eh
Sum of electronic and thermal Free Energies -652.462704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2984 -1.5796 -2.6019 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6893 -72.9536 -85.2485 3.2228 0.7246 -6.2182

Report data Creative Commons License
This HTML file Creative Commons License