GENERAL INFO

Title: 000267248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.63226475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9674 3.2849 3.0859 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6457 -125.3968 -120.9454 19.1911 4.3446 -13.9928

JOB |

Energies

Energy Value Units
SCF Done: -1071.63236790 Eh
Zero-point correction 0.333016 Eh
Thermal correction to Energy 0.355543 Eh
Thermal correction to Enthalpy 0.356487 Eh
Thermal correction to Gibbs Free Energy 0.281065 Eh
Sum of electronic and zero-point Energies -1071.299352 Eh
Sum of electronic and thermal Energies -1071.276825 Eh
Sum of electronic and thermal Enthalpies -1071.275881 Eh
Sum of electronic and thermal Free Energies -1071.351303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9902 2.9943 3.3491 5.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7298 -123.0616 -123.5747 19.3893 5.7051 -13.9989

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