GENERAL INFO

Title: 000162413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101372
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: -582.053367740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 -1.8888 0.0527 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0003 -87.5320 -81.0505 -11.4469 0.2952 0.1876

JOB |

Energies

Energy Value Units
SCF Done: -582.053374248 Eh
Zero-point correction 0.310259 Eh
Thermal correction to Energy 0.326673 Eh
Thermal correction to Enthalpy 0.327618 Eh
Thermal correction to Gibbs Free Energy 0.263864 Eh
Sum of electronic and zero-point Energies -581.743115 Eh
Sum of electronic and thermal Energies -581.726701 Eh
Sum of electronic and thermal Enthalpies -581.725757 Eh
Sum of electronic and thermal Free Energies -581.789510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4064 -1.9065 -0.0031 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9325 -87.7846 -81.0452 -11.5467 -0.0337 -0.0139

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