GENERAL INFO

Title: 000110693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 3
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: -733.225073919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1251 0.7394 0.6519 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5285 -91.1273 -96.7589 -5.7404 -4.3326 -2.5170

JOB |

Energies

Energy Value Units
SCF Done: -733.225045116 Eh
Zero-point correction 0.324862 Eh
Thermal correction to Energy 0.343992 Eh
Thermal correction to Enthalpy 0.344936 Eh
Thermal correction to Gibbs Free Energy 0.274935 Eh
Sum of electronic and zero-point Energies -732.900183 Eh
Sum of electronic and thermal Energies -732.881053 Eh
Sum of electronic and thermal Enthalpies -732.880109 Eh
Sum of electronic and thermal Free Energies -732.950110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9833 0.9907 0.7578 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1297 -92.9876 -97.3663 -8.4349 -4.7978 -3.1855

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