GENERAL INFO

Title: 000020665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13686
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: -543.959494739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7465 1.7226 1.3519 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0211 -76.5768 -74.6722 3.4691 10.2208 1.1608

JOB |

Energies

Energy Value Units
SCF Done: -543.959493654 Eh
Zero-point correction 0.305554 Eh
Thermal correction to Energy 0.322025 Eh
Thermal correction to Enthalpy 0.322969 Eh
Thermal correction to Gibbs Free Energy 0.259239 Eh
Sum of electronic and zero-point Energies -543.653940 Eh
Sum of electronic and thermal Energies -543.637468 Eh
Sum of electronic and thermal Enthalpies -543.636524 Eh
Sum of electronic and thermal Free Energies -543.700254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7437 1.7440 1.3279 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9814 -76.5567 -74.7837 3.6465 10.2270 1.1596

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