GENERAL INFO

Title: 000169223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 2
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: -660.558392521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 1.6926 0.6154 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8421 -101.5055 -93.9158 -1.5155 -1.1478 -2.3293

JOB |

Energies

Energy Value Units
SCF Done: -660.558382697 Eh
Zero-point correction 0.365980 Eh
Thermal correction to Energy 0.386012 Eh
Thermal correction to Enthalpy 0.386956 Eh
Thermal correction to Gibbs Free Energy 0.313992 Eh
Sum of electronic and zero-point Energies -660.192403 Eh
Sum of electronic and thermal Energies -660.172370 Eh
Sum of electronic and thermal Enthalpies -660.171426 Eh
Sum of electronic and thermal Free Energies -660.244391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6470 1.7021 -0.5873 1.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7979 -101.6337 -93.8048 1.5669 -1.1774 2.1631

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