GENERAL INFO

Title: 000108940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85661
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: -580.864058481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6413 1.4719 -0.7218 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7969 -83.2820 -79.7473 -10.7090 4.7462 1.6044

JOB |

Energies

Energy Value Units
SCF Done: -580.864066793 Eh
Zero-point correction 0.291335 Eh
Thermal correction to Energy 0.306252 Eh
Thermal correction to Enthalpy 0.307196 Eh
Thermal correction to Gibbs Free Energy 0.244722 Eh
Sum of electronic and zero-point Energies -580.572732 Eh
Sum of electronic and thermal Energies -580.557815 Eh
Sum of electronic and thermal Enthalpies -580.556871 Eh
Sum of electronic and thermal Free Energies -580.619345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6391 1.4786 0.7130 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7908 -83.3101 -79.7835 10.7882 4.6465 -1.6441

Report data Creative Commons License
This HTML file Creative Commons License