GENERAL INFO

Title: 000222193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.412330728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1950 -1.1276 2.6476 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8808 -68.9164 -77.1402 1.7598 2.8750 6.7128

JOB |

Energies

Energy Value Units
SCF Done: -613.412303772 Eh
Zero-point correction 0.210894 Eh
Thermal correction to Energy 0.225867 Eh
Thermal correction to Enthalpy 0.226811 Eh
Thermal correction to Gibbs Free Energy 0.167207 Eh
Sum of electronic and zero-point Energies -613.201410 Eh
Sum of electronic and thermal Energies -613.186437 Eh
Sum of electronic and thermal Enthalpies -613.185493 Eh
Sum of electronic and thermal Free Energies -613.245097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 0.6114 2.5633 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6806 -70.0221 -76.3061 -0.9924 -5.9353 -5.1804

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