GENERAL INFO

Title: 000108244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86117
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: -543.965590504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6847 0.8199 -2.1648 2.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2136 -76.9370 -77.2843 0.5080 -5.0606 0.7906

JOB |

Energies

Energy Value Units
SCF Done: -543.965583925 Eh
Zero-point correction 0.304281 Eh
Thermal correction to Energy 0.320812 Eh
Thermal correction to Enthalpy 0.321756 Eh
Thermal correction to Gibbs Free Energy 0.257947 Eh
Sum of electronic and zero-point Energies -543.661303 Eh
Sum of electronic and thermal Energies -543.644772 Eh
Sum of electronic and thermal Enthalpies -543.643828 Eh
Sum of electronic and thermal Free Energies -543.707637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6589 1.0239 2.0844 2.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3286 -77.0454 -76.9335 -1.0658 -5.0139 -0.6817

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