GENERAL INFO

Title: 000193373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116051
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: -691.920085756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5373 -1.4794 -2.3182 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5875 -81.5361 -88.0781 5.5583 3.3212 -5.6076

JOB |

Energies

Energy Value Units
SCF Done: -691.920075202 Eh
Zero-point correction 0.269007 Eh
Thermal correction to Energy 0.285874 Eh
Thermal correction to Enthalpy 0.286819 Eh
Thermal correction to Gibbs Free Energy 0.220830 Eh
Sum of electronic and zero-point Energies -691.651068 Eh
Sum of electronic and thermal Energies -691.634201 Eh
Sum of electronic and thermal Enthalpies -691.633257 Eh
Sum of electronic and thermal Free Energies -691.699245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 1.4379 -2.3610 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5147 -81.4537 -88.4651 5.6082 -3.4984 5.5337

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