GENERAL INFO

Title: 000194454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115454
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: -582.036560342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1343 0.0843 -3.2769 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4770 -84.8755 -82.9404 -7.0270 -0.7021 -1.1881

JOB |

Energies

Energy Value Units
SCF Done: -582.036534531 Eh
Zero-point correction 0.309114 Eh
Thermal correction to Energy 0.326450 Eh
Thermal correction to Enthalpy 0.327394 Eh
Thermal correction to Gibbs Free Energy 0.263062 Eh
Sum of electronic and zero-point Energies -581.727421 Eh
Sum of electronic and thermal Energies -581.710085 Eh
Sum of electronic and thermal Enthalpies -581.709141 Eh
Sum of electronic and thermal Free Energies -581.773472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0973 0.0465 3.2904 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6867 -84.6507 -83.1124 7.1602 0.6282 -0.9997

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