GENERAL INFO

Title: 000249505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O5
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: -845.552250807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 -1.6139 -0.4232 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9641 -104.0830 -106.1441 3.3342 -4.8950 1.8911

JOB |

Energies

Energy Value Units
SCF Done: -845.552254698 Eh
Zero-point correction 0.329274 Eh
Thermal correction to Energy 0.349402 Eh
Thermal correction to Enthalpy 0.350347 Eh
Thermal correction to Gibbs Free Energy 0.276493 Eh
Sum of electronic and zero-point Energies -845.222980 Eh
Sum of electronic and thermal Energies -845.202852 Eh
Sum of electronic and thermal Enthalpies -845.201908 Eh
Sum of electronic and thermal Free Energies -845.275762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 1.3084 -1.0382 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2499 -103.5267 -106.7630 2.1575 5.9741 -1.2019

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