GENERAL INFO

Title: 000109209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.614546998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9636 -0.7155 -3.5518 5.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1547 -71.3399 -76.7856 -0.7341 -10.9640 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -541.614581305 Eh
Zero-point correction 0.262403 Eh
Thermal correction to Energy 0.276054 Eh
Thermal correction to Enthalpy 0.276998 Eh
Thermal correction to Gibbs Free Energy 0.221974 Eh
Sum of electronic and zero-point Energies -541.352178 Eh
Sum of electronic and thermal Energies -541.338527 Eh
Sum of electronic and thermal Enthalpies -541.337583 Eh
Sum of electronic and thermal Free Energies -541.392607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9817 -0.3290 3.5884 5.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1797 -71.3750 -76.6551 -0.6501 -11.3648 -0.7930

Report data Creative Commons License
This HTML file Creative Commons License