GENERAL INFO

Title: 000112724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87930
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: -541.621372795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0828 1.1433 -1.2554 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5238 -75.9628 -75.1304 3.3784 -3.7650 3.2230

JOB |

Energies

Energy Value Units
SCF Done: -541.621394012 Eh
Zero-point correction 0.262928 Eh
Thermal correction to Energy 0.275513 Eh
Thermal correction to Enthalpy 0.276457 Eh
Thermal correction to Gibbs Free Energy 0.223861 Eh
Sum of electronic and zero-point Energies -541.358466 Eh
Sum of electronic and thermal Energies -541.345881 Eh
Sum of electronic and thermal Enthalpies -541.344937 Eh
Sum of electronic and thermal Free Energies -541.397533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0725 1.1237 -1.2817 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4645 -75.8069 -75.3001 3.1448 -3.8585 3.2574

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