GENERAL INFO

Title: 000086764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58379
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: -691.911454865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4222 -2.2328 0.3582 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8146 -75.5937 -87.4328 -0.7630 -5.3541 1.1723

JOB |

Energies

Energy Value Units
SCF Done: -691.911425399 Eh
Zero-point correction 0.268389 Eh
Thermal correction to Energy 0.284821 Eh
Thermal correction to Enthalpy 0.285765 Eh
Thermal correction to Gibbs Free Energy 0.222123 Eh
Sum of electronic and zero-point Energies -691.643036 Eh
Sum of electronic and thermal Energies -691.626605 Eh
Sum of electronic and thermal Enthalpies -691.625660 Eh
Sum of electronic and thermal Free Energies -691.689302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1596 1.5484 -0.2723 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6057 -77.2654 -87.0168 -3.4925 4.5672 3.5268

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