GENERAL INFO

Title: 000273893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O6
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: -1033.65554889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0368 1.9530 -1.7842 4.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0167 -135.3292 -122.0131 -12.7910 -5.4437 -1.2787

JOB |

Energies

Energy Value Units
SCF Done: -1033.65555873 Eh
Zero-point correction 0.328296 Eh
Thermal correction to Energy 0.350428 Eh
Thermal correction to Enthalpy 0.351373 Eh
Thermal correction to Gibbs Free Energy 0.276111 Eh
Sum of electronic and zero-point Energies -1033.327263 Eh
Sum of electronic and thermal Energies -1033.305130 Eh
Sum of electronic and thermal Enthalpies -1033.304186 Eh
Sum of electronic and thermal Free Energies -1033.379448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0363 -2.4144 -1.0844 4.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5064 -132.6790 -124.5523 -10.2863 8.9469 5.6561

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