GENERAL INFO

Title: 000017162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11918
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: -581.968216440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1527 -0.5301 0.2679 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0173 -79.9247 -81.0236 -0.5647 7.0619 -0.7130

JOB |

Energies

Energy Value Units
SCF Done: -581.968208817 Eh
Zero-point correction 0.310440 Eh
Thermal correction to Energy 0.327129 Eh
Thermal correction to Enthalpy 0.328073 Eh
Thermal correction to Gibbs Free Energy 0.263321 Eh
Sum of electronic and zero-point Energies -581.657769 Eh
Sum of electronic and thermal Energies -581.641080 Eh
Sum of electronic and thermal Enthalpies -581.640136 Eh
Sum of electronic and thermal Free Energies -581.704888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 -0.5002 0.2607 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4093 -79.8300 -81.0359 -0.2868 7.0470 -0.8273

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