GENERAL INFO

Title: 000008160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.425838653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2120 3.2608 -0.0295 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2249 -72.3698 -66.0580 -8.2350 0.0472 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -539.425839081 Eh
Zero-point correction 0.230430 Eh
Thermal correction to Energy 0.244079 Eh
Thermal correction to Enthalpy 0.245023 Eh
Thermal correction to Gibbs Free Energy 0.187543 Eh
Sum of electronic and zero-point Energies -539.195409 Eh
Sum of electronic and thermal Energies -539.181760 Eh
Sum of electronic and thermal Enthalpies -539.180816 Eh
Sum of electronic and thermal Free Energies -539.238296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1847 -3.2709 0.0066 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3077 -72.6456 -66.0575 8.4774 0.0136 0.0014

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