GENERAL INFO

Title: 000079117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -543.965683150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 -0.4695 2.0962 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0962 -75.5663 -77.6540 3.3412 -0.2352 1.7220

JOB |

Energies

Energy Value Units
SCF Done: -543.965642479 Eh
Zero-point correction 0.304441 Eh
Thermal correction to Energy 0.321016 Eh
Thermal correction to Enthalpy 0.321960 Eh
Thermal correction to Gibbs Free Energy 0.257658 Eh
Sum of electronic and zero-point Energies -543.661201 Eh
Sum of electronic and thermal Energies -543.644626 Eh
Sum of electronic and thermal Enthalpies -543.643682 Eh
Sum of electronic and thermal Free Energies -543.707984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1439 -0.6157 2.0584 2.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2244 -75.7335 -77.2389 3.3530 0.0055 1.7922

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