GENERAL INFO

Title: 000005796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 6
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: -1034.75857624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 0.7065 -3.0128 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6890 -106.7057 -126.7784 5.7172 6.3362 -0.3461

JOB |

Energies

Energy Value Units
SCF Done: -1034.75852268 Eh
Zero-point correction 0.349577 Eh
Thermal correction to Energy 0.371407 Eh
Thermal correction to Enthalpy 0.372351 Eh
Thermal correction to Gibbs Free Energy 0.295239 Eh
Sum of electronic and zero-point Energies -1034.408945 Eh
Sum of electronic and thermal Energies -1034.387116 Eh
Sum of electronic and thermal Enthalpies -1034.386172 Eh
Sum of electronic and thermal Free Energies -1034.463284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3738 2.1218 -3.0513 3.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3047 -117.0681 -126.8686 -0.3605 2.8284 -5.2573

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