GENERAL INFO

Title: 000244596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.407832782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3942 0.1922 -1.3159 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1655 -79.9189 -71.9773 3.5227 0.9511 -0.8022

JOB |

Energies

Energy Value Units
SCF Done: -613.407807311 Eh
Zero-point correction 0.211895 Eh
Thermal correction to Energy 0.226702 Eh
Thermal correction to Enthalpy 0.227646 Eh
Thermal correction to Gibbs Free Energy 0.167535 Eh
Sum of electronic and zero-point Energies -613.195912 Eh
Sum of electronic and thermal Energies -613.181105 Eh
Sum of electronic and thermal Enthalpies -613.180161 Eh
Sum of electronic and thermal Free Energies -613.240273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 -0.2654 -1.2792 1.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3567 -79.3177 -72.5587 4.1916 0.8437 2.1536

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