GENERAL INFO

Title: 000032967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22121
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: -582.054294730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6738 -1.7030 -0.0475 1.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3803 -89.5864 -80.8565 2.2932 0.0148 -0.2839

JOB |

Energies

Energy Value Units
SCF Done: -582.054281916 Eh
Zero-point correction 0.310219 Eh
Thermal correction to Energy 0.326582 Eh
Thermal correction to Enthalpy 0.327526 Eh
Thermal correction to Gibbs Free Energy 0.263872 Eh
Sum of electronic and zero-point Energies -581.744063 Eh
Sum of electronic and thermal Energies -581.727700 Eh
Sum of electronic and thermal Enthalpies -581.726755 Eh
Sum of electronic and thermal Free Energies -581.790410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6579 -1.7096 0.0303 1.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3849 -89.7586 -80.8522 -2.2161 0.0091 0.2080

Report data Creative Commons License
This HTML file Creative Commons License