GENERAL INFO

Title: 000156664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 5
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: -805.060626252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7079 1.5546 1.1959 4.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4473 -82.3736 -100.6009 8.3254 5.9331 -6.4848

JOB |

Energies

Energy Value Units
SCF Done: -805.060654217 Eh
Zero-point correction 0.278326 Eh
Thermal correction to Energy 0.296246 Eh
Thermal correction to Enthalpy 0.297191 Eh
Thermal correction to Gibbs Free Energy 0.229911 Eh
Sum of electronic and zero-point Energies -804.782328 Eh
Sum of electronic and thermal Energies -804.764408 Eh
Sum of electronic and thermal Enthalpies -804.763464 Eh
Sum of electronic and thermal Free Energies -804.830744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7809 1.2477 -1.3210 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5588 -81.0773 -101.1863 -8.0250 6.2463 5.8819

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