GENERAL INFO

Title: 000162060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100378
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: -541.592864676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1911 1.2507 -1.7362 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3620 -70.0709 -80.5748 7.0971 -4.2583 4.2981

JOB |

Energies

Energy Value Units
SCF Done: -541.592885608 Eh
Zero-point correction 0.262054 Eh
Thermal correction to Energy 0.275892 Eh
Thermal correction to Enthalpy 0.276837 Eh
Thermal correction to Gibbs Free Energy 0.220511 Eh
Sum of electronic and zero-point Energies -541.330832 Eh
Sum of electronic and thermal Energies -541.316993 Eh
Sum of electronic and thermal Enthalpies -541.316049 Eh
Sum of electronic and thermal Free Energies -541.372375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0973 1.3359 -1.7881 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2014 -70.7234 -80.7569 7.3726 -4.0732 4.8569

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