GENERAL INFO

Title: 000093934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.880624646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1908 1.3731 -0.8643 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0868 -77.8568 -76.4863 -7.1421 4.3039 0.5215

JOB |

Energies

Energy Value Units
SCF Done: -506.880635564 Eh
Zero-point correction 0.310051 Eh
Thermal correction to Energy 0.324132 Eh
Thermal correction to Enthalpy 0.325076 Eh
Thermal correction to Gibbs Free Energy 0.268089 Eh
Sum of electronic and zero-point Energies -506.570584 Eh
Sum of electronic and thermal Energies -506.556504 Eh
Sum of electronic and thermal Enthalpies -506.555559 Eh
Sum of electronic and thermal Free Energies -506.612547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1890 1.3811 0.8518 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0421 -77.8838 -76.5411 7.0875 4.1606 -0.5684

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