GENERAL INFO

Title: 000251278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O2
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: -543.977741260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 -1.6728 -1.4982 2.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2251 -79.9064 -73.3313 1.9810 9.0530 0.2516

JOB |

Energies

Energy Value Units
SCF Done: -543.977765153 Eh
Zero-point correction 0.304774 Eh
Thermal correction to Energy 0.321088 Eh
Thermal correction to Enthalpy 0.322032 Eh
Thermal correction to Gibbs Free Energy 0.259730 Eh
Sum of electronic and zero-point Energies -543.672991 Eh
Sum of electronic and thermal Energies -543.656677 Eh
Sum of electronic and thermal Enthalpies -543.655733 Eh
Sum of electronic and thermal Free Energies -543.718035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 -1.3034 -1.8210 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1077 -79.5441 -73.4943 -0.2212 9.2003 -0.9340

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