GENERAL INFO

Title: 000011857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.403258636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9728 1.2955 2.8764 3.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0450 -75.3025 -70.5603 2.3002 -5.7963 -1.9193

JOB |

Energies

Energy Value Units
SCF Done: -613.403265853 Eh
Zero-point correction 0.212179 Eh
Thermal correction to Energy 0.226941 Eh
Thermal correction to Enthalpy 0.227885 Eh
Thermal correction to Gibbs Free Energy 0.167936 Eh
Sum of electronic and zero-point Energies -613.191087 Eh
Sum of electronic and thermal Energies -613.176325 Eh
Sum of electronic and thermal Enthalpies -613.175381 Eh
Sum of electronic and thermal Free Energies -613.235329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 2.5714 -1.4166 3.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3171 -66.5897 -76.1262 -5.9157 -1.6276 2.6056

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