GENERAL INFO

Title: 000005192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.921498057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 -0.0142 0.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0321 -96.6562 -82.7640 14.8347 -0.0951 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -691.921500034 Eh
Zero-point correction 0.269249 Eh
Thermal correction to Energy 0.286199 Eh
Thermal correction to Enthalpy 0.287143 Eh
Thermal correction to Gibbs Free Energy 0.219885 Eh
Sum of electronic and zero-point Energies -691.652251 Eh
Sum of electronic and thermal Energies -691.635301 Eh
Sum of electronic and thermal Enthalpies -691.634357 Eh
Sum of electronic and thermal Free Energies -691.701615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0142 0.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8848 -96.8032 -82.7650 -14.7614 -0.0462 -0.0672

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