GENERAL INFO

Title: 000142230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.841421675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 1.1398 0.8216 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6714 -82.3473 -80.6269 4.9630 3.9958 -2.9827

JOB |

Energies

Energy Value Units
SCF Done: -580.841417244 Eh
Zero-point correction 0.287144 Eh
Thermal correction to Energy 0.303776 Eh
Thermal correction to Enthalpy 0.304720 Eh
Thermal correction to Gibbs Free Energy 0.238145 Eh
Sum of electronic and zero-point Energies -580.554273 Eh
Sum of electronic and thermal Energies -580.537641 Eh
Sum of electronic and thermal Enthalpies -580.536697 Eh
Sum of electronic and thermal Free Energies -580.603273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 1.1434 -0.8134 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6731 -82.3957 -80.6007 -4.9879 3.9607 2.9801

Report data Creative Commons License
This HTML file Creative Commons License