GENERAL INFO

Title: 000081780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52739
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: -541.589142494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4143 4.3496 -1.3768 4.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8274 -80.9264 -75.6198 2.8461 4.2841 -0.7349

JOB |

Energies

Energy Value Units
SCF Done: -541.589098193 Eh
Zero-point correction 0.257489 Eh
Thermal correction to Energy 0.272935 Eh
Thermal correction to Enthalpy 0.273879 Eh
Thermal correction to Gibbs Free Energy 0.213580 Eh
Sum of electronic and zero-point Energies -541.331609 Eh
Sum of electronic and thermal Energies -541.316163 Eh
Sum of electronic and thermal Enthalpies -541.315219 Eh
Sum of electronic and thermal Free Energies -541.375519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 3.9272 -2.3055 4.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1175 -81.2355 -75.6377 3.8789 3.7602 1.0102

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