GENERAL INFO

Title: 000109010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85617
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: -541.592932432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2383 -0.0295 0.0928 0.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3448 -77.2824 -73.0336 6.5039 -3.0321 1.0619

JOB |

Energies

Energy Value Units
SCF Done: -541.592981965 Eh
Zero-point correction 0.263481 Eh
Thermal correction to Energy 0.275925 Eh
Thermal correction to Enthalpy 0.276869 Eh
Thermal correction to Gibbs Free Energy 0.226529 Eh
Sum of electronic and zero-point Energies -541.329501 Eh
Sum of electronic and thermal Energies -541.317057 Eh
Sum of electronic and thermal Enthalpies -541.316113 Eh
Sum of electronic and thermal Free Energies -541.366453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 -0.0141 0.0928 0.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0605 -77.1312 -73.4637 5.9521 -3.7920 1.7005

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