GENERAL INFO

Title: 000108518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85932
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: -582.059206022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0451 -0.9745 -1.4678 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7353 -79.7334 -83.5938 -1.8568 -7.5310 -5.7919

JOB |

Energies

Energy Value Units
SCF Done: -582.059205911 Eh
Zero-point correction 0.310171 Eh
Thermal correction to Energy 0.327468 Eh
Thermal correction to Enthalpy 0.328412 Eh
Thermal correction to Gibbs Free Energy 0.262639 Eh
Sum of electronic and zero-point Energies -581.749035 Eh
Sum of electronic and thermal Energies -581.731738 Eh
Sum of electronic and thermal Enthalpies -581.730794 Eh
Sum of electronic and thermal Free Energies -581.796567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9868 -0.9300 1.5357 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5584 -79.2467 -84.6263 1.7751 -7.5404 5.9878

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