GENERAL INFO

Title: 000080356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50705
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: -691.908199326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0129 0.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0009 -92.5576 -81.7755 26.8723 -0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -691.908201397 Eh
Zero-point correction 0.267765 Eh
Thermal correction to Energy 0.283966 Eh
Thermal correction to Enthalpy 0.284910 Eh
Thermal correction to Gibbs Free Energy 0.219936 Eh
Sum of electronic and zero-point Energies -691.640437 Eh
Sum of electronic and thermal Energies -691.624236 Eh
Sum of electronic and thermal Enthalpies -691.623291 Eh
Sum of electronic and thermal Free Energies -691.688265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0129 0.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4893 -93.0693 -81.7757 26.9001 0.0003 -0.0007

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