GENERAL INFO

Title: 000102861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84019
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: -733.305480592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4029 1.7041 2.0674 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0433 -98.4559 -101.8025 5.4016 3.9427 -14.7593

JOB |

Energies

Energy Value Units
SCF Done: -733.305472352 Eh
Zero-point correction 0.326994 Eh
Thermal correction to Energy 0.345760 Eh
Thermal correction to Enthalpy 0.346705 Eh
Thermal correction to Gibbs Free Energy 0.274727 Eh
Sum of electronic and zero-point Energies -732.978478 Eh
Sum of electronic and thermal Energies -732.959712 Eh
Sum of electronic and thermal Enthalpies -732.958768 Eh
Sum of electronic and thermal Free Energies -733.030745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3763 1.7746 -2.0254 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0951 -97.9298 -102.2614 -5.2221 4.6392 14.8097

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