GENERAL INFO

Title: 000227626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143039
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: -543.970444800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0407 -1.3058 -0.4048 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9957 -72.6232 -81.7398 -7.1420 -4.4629 -0.2169

JOB |

Energies

Energy Value Units
SCF Done: -543.970368691 Eh
Zero-point correction 0.304672 Eh
Thermal correction to Energy 0.321003 Eh
Thermal correction to Enthalpy 0.321947 Eh
Thermal correction to Gibbs Free Energy 0.260081 Eh
Sum of electronic and zero-point Energies -543.665697 Eh
Sum of electronic and thermal Energies -543.649366 Eh
Sum of electronic and thermal Enthalpies -543.648422 Eh
Sum of electronic and thermal Free Energies -543.710287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 -1.0536 0.6101 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1772 -71.9344 -81.1967 5.1069 -5.3991 -2.1288

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