GENERAL INFO

Title: 000094707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61594
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: -582.055681577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9050 0.2101 -2.0005 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0631 -81.1267 -88.6493 -1.3189 3.1746 1.3562

JOB |

Energies

Energy Value Units
SCF Done: -582.055691683 Eh
Zero-point correction 0.309432 Eh
Thermal correction to Energy 0.326656 Eh
Thermal correction to Enthalpy 0.327600 Eh
Thermal correction to Gibbs Free Energy 0.264053 Eh
Sum of electronic and zero-point Energies -581.746259 Eh
Sum of electronic and thermal Energies -581.729035 Eh
Sum of electronic and thermal Enthalpies -581.728091 Eh
Sum of electronic and thermal Free Energies -581.791639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9012 0.1918 -2.0041 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0630 -81.1232 -88.7499 -1.2285 3.2161 1.3229

Report data Creative Commons License
This HTML file Creative Commons License