GENERAL INFO

Title: 000021813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -582.058868598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7263 0.2515 1.3618 1.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5789 -82.2910 -88.0467 1.0336 6.8143 -1.4030

JOB |

Energies

Energy Value Units
SCF Done: -582.058864361 Eh
Zero-point correction 0.310939 Eh
Thermal correction to Energy 0.327780 Eh
Thermal correction to Enthalpy 0.328724 Eh
Thermal correction to Gibbs Free Energy 0.263262 Eh
Sum of electronic and zero-point Energies -581.747926 Eh
Sum of electronic and thermal Energies -581.731084 Eh
Sum of electronic and thermal Enthalpies -581.730140 Eh
Sum of electronic and thermal Free Energies -581.795603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 0.1608 -1.3772 1.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6535 -82.0145 -88.4087 0.9866 -6.9261 0.4993

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