GENERAL INFO

Title: 000008185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5475
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: -506.858542859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 -0.3919 1.0482 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7189 -76.2845 -74.8487 3.3590 -9.1357 -0.7011

JOB |

Energies

Energy Value Units
SCF Done: -506.858600068 Eh
Zero-point correction 0.306239 Eh
Thermal correction to Energy 0.322343 Eh
Thermal correction to Enthalpy 0.323287 Eh
Thermal correction to Gibbs Free Energy 0.260218 Eh
Sum of electronic and zero-point Energies -506.552361 Eh
Sum of electronic and thermal Energies -506.536257 Eh
Sum of electronic and thermal Enthalpies -506.535313 Eh
Sum of electronic and thermal Free Energies -506.598382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3109 -0.1807 1.1039 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3967 -76.5001 -74.6402 1.5079 -9.4735 -0.3662

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