GENERAL INFO

Title: 000162249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100297
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: -733.305556713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7901 2.7783 1.8102 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3413 -98.5871 -97.8125 4.8578 3.3050 -10.2592

JOB |

Energies

Energy Value Units
SCF Done: -733.305575511 Eh
Zero-point correction 0.327050 Eh
Thermal correction to Energy 0.345826 Eh
Thermal correction to Enthalpy 0.346770 Eh
Thermal correction to Gibbs Free Energy 0.276734 Eh
Sum of electronic and zero-point Energies -732.978525 Eh
Sum of electronic and thermal Energies -732.959749 Eh
Sum of electronic and thermal Enthalpies -732.958805 Eh
Sum of electronic and thermal Free Energies -733.028841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7591 2.7542 1.8765 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6328 -98.4524 -98.2689 5.2295 3.5323 -10.3729

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