GENERAL INFO

Title: 000061743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44725
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: -541.585533160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -1.5496 0.0212 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5008 -81.1542 -72.4653 5.9780 -1.0391 -0.2030

JOB |

Energies

Energy Value Units
SCF Done: -541.585554006 Eh
Zero-point correction 0.259952 Eh
Thermal correction to Energy 0.274955 Eh
Thermal correction to Enthalpy 0.275899 Eh
Thermal correction to Gibbs Free Energy 0.214699 Eh
Sum of electronic and zero-point Energies -541.325602 Eh
Sum of electronic and thermal Energies -541.310599 Eh
Sum of electronic and thermal Enthalpies -541.309655 Eh
Sum of electronic and thermal Free Energies -541.370855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -1.5430 -0.1402 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4623 -81.1242 -72.6007 5.9830 -0.4006 -1.1452

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