GENERAL INFO

Title: 000219527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O
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: -468.833080341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 1.1573 -0.4545 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1979 -73.4715 -72.3377 -1.2082 -2.6718 2.3024

JOB |

Energies

Energy Value Units
SCF Done: -468.833092977 Eh
Zero-point correction 0.299404 Eh
Thermal correction to Energy 0.314119 Eh
Thermal correction to Enthalpy 0.315064 Eh
Thermal correction to Gibbs Free Energy 0.260409 Eh
Sum of electronic and zero-point Energies -468.533689 Eh
Sum of electronic and thermal Energies -468.518973 Eh
Sum of electronic and thermal Enthalpies -468.518029 Eh
Sum of electronic and thermal Free Energies -468.572684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3231 -0.7750 -0.9376 1.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2353 -71.2945 -74.5226 -2.2936 1.8404 -1.7365

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