GENERAL INFO

Title: 000094886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61454
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: -582.033045143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4557 0.3748 0.0905 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8174 -85.8988 -80.4085 -4.0382 0.6959 -1.2506

JOB |

Energies

Energy Value Units
SCF Done: -582.033061623 Eh
Zero-point correction 0.311534 Eh
Thermal correction to Energy 0.327738 Eh
Thermal correction to Enthalpy 0.328682 Eh
Thermal correction to Gibbs Free Energy 0.265926 Eh
Sum of electronic and zero-point Energies -581.721528 Eh
Sum of electronic and thermal Energies -581.705324 Eh
Sum of electronic and thermal Enthalpies -581.704380 Eh
Sum of electronic and thermal Free Energies -581.767136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 0.3691 0.0838 1.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5683 -86.1605 -80.2536 -3.8373 0.7861 -0.6360

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