GENERAL INFO

Title: 000084291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54951
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: -582.048975337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4857 0.2111 -1.7876 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7559 -74.3734 -88.2282 -1.7843 5.2316 -2.1327

JOB |

Energies

Energy Value Units
SCF Done: -582.048990757 Eh
Zero-point correction 0.309606 Eh
Thermal correction to Energy 0.326948 Eh
Thermal correction to Enthalpy 0.327892 Eh
Thermal correction to Gibbs Free Energy 0.263163 Eh
Sum of electronic and zero-point Energies -581.739385 Eh
Sum of electronic and thermal Energies -581.722043 Eh
Sum of electronic and thermal Enthalpies -581.721099 Eh
Sum of electronic and thermal Free Energies -581.785827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 0.2178 -1.7890 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8199 -74.2676 -88.3725 -1.6742 5.2710 -2.0855

Report data Creative Commons License
This HTML file Creative Commons License