GENERAL INFO

Title: 000109456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85315
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: -581.995186765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7802 0.4657 -3.0413 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4209 -77.0946 -84.0286 0.0624 7.4187 -1.2365

JOB |

Energies

Energy Value Units
SCF Done: -581.995204680 Eh
Zero-point correction 0.308556 Eh
Thermal correction to Energy 0.326290 Eh
Thermal correction to Enthalpy 0.327234 Eh
Thermal correction to Gibbs Free Energy 0.261768 Eh
Sum of electronic and zero-point Energies -581.686648 Eh
Sum of electronic and thermal Energies -581.668915 Eh
Sum of electronic and thermal Enthalpies -581.667971 Eh
Sum of electronic and thermal Free Energies -581.733437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8432 -0.1996 -3.0534 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3530 -77.5063 -83.7146 1.0431 7.3722 -1.6841

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