GENERAL INFO

Title: 000069798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.153552617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 -0.6637 3.4142 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6716 -82.9131 -102.2585 0.1203 -0.1279 -1.2779

JOB |

Energies

Energy Value Units
SCF Done: -731.153570593 Eh
Zero-point correction 0.294556 Eh
Thermal correction to Energy 0.312744 Eh
Thermal correction to Enthalpy 0.313689 Eh
Thermal correction to Gibbs Free Energy 0.246672 Eh
Sum of electronic and zero-point Energies -730.859014 Eh
Sum of electronic and thermal Energies -730.840826 Eh
Sum of electronic and thermal Enthalpies -730.839882 Eh
Sum of electronic and thermal Free Energies -730.906898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0309 -1.7611 -2.9992 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6723 -83.8881 -101.4046 -0.1072 -0.1034 -4.9033

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