GENERAL INFO

Title: 000089694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -732.201884824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.4918 0.0000 1.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5730 -82.7163 -92.4605 0.0019 -0.2313 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -732.201885535 Eh
Zero-point correction 0.315602 Eh
Thermal correction to Energy 0.333694 Eh
Thermal correction to Enthalpy 0.334638 Eh
Thermal correction to Gibbs Free Energy 0.272937 Eh
Sum of electronic and zero-point Energies -731.886284 Eh
Sum of electronic and thermal Energies -731.868192 Eh
Sum of electronic and thermal Enthalpies -731.867247 Eh
Sum of electronic and thermal Free Energies -731.928949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.4919 -0.0001 1.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5784 -82.7131 -92.4552 -0.0012 -0.2302 0.0000

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