GENERAL INFO

Title: 000023833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15839
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: -580.829294266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8344 -0.5692 -1.4824 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2773 -82.0821 -78.9734 -1.3525 -1.9782 -6.4979

JOB |

Energies

Energy Value Units
SCF Done: -580.829309752 Eh
Zero-point correction 0.287778 Eh
Thermal correction to Energy 0.304215 Eh
Thermal correction to Enthalpy 0.305159 Eh
Thermal correction to Gibbs Free Energy 0.241342 Eh
Sum of electronic and zero-point Energies -580.541532 Eh
Sum of electronic and thermal Energies -580.525095 Eh
Sum of electronic and thermal Enthalpies -580.524151 Eh
Sum of electronic and thermal Free Energies -580.587967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8724 0.5167 1.4797 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2417 -81.6215 -79.3215 1.3927 2.0300 -6.4414

Report data Creative Commons License
This HTML file Creative Commons License