GENERAL INFO

Title: 000090495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 5
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: -767.056536631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 1.1383 0.0027 1.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7401 -97.4744 -89.8738 -0.0164 0.5157 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -767.056536897 Eh
Zero-point correction 0.269261 Eh
Thermal correction to Energy 0.287717 Eh
Thermal correction to Enthalpy 0.288661 Eh
Thermal correction to Gibbs Free Energy 0.222292 Eh
Sum of electronic and zero-point Energies -766.787275 Eh
Sum of electronic and thermal Energies -766.768820 Eh
Sum of electronic and thermal Enthalpies -766.767876 Eh
Sum of electronic and thermal Free Energies -766.834245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 1.1383 0.0047 1.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7449 -97.3714 -89.8688 0.0026 0.6558 0.0091

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