GENERAL INFO

Title: 000291862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.107024294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6197 -1.4999 -0.3926 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3254 -103.6297 -89.7715 1.4674 2.5359 3.8424

JOB |

Energies

Energy Value Units
SCF Done: -731.107032837 Eh
Zero-point correction 0.301323 Eh
Thermal correction to Energy 0.316773 Eh
Thermal correction to Enthalpy 0.317717 Eh
Thermal correction to Gibbs Free Energy 0.259799 Eh
Sum of electronic and zero-point Energies -730.805710 Eh
Sum of electronic and thermal Energies -730.790260 Eh
Sum of electronic and thermal Enthalpies -730.789316 Eh
Sum of electronic and thermal Free Energies -730.847233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -1.5167 0.3195 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4061 -103.2624 -90.1568 -1.6746 2.4953 -4.4882

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