GENERAL INFO

Title: 000243557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.615626247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 -1.3999 -0.4818 1.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2329 -79.2994 -71.6705 -0.8768 -2.4278 -0.3709

JOB |

Energies

Energy Value Units
SCF Done: -541.615621150 Eh
Zero-point correction 0.261803 Eh
Thermal correction to Energy 0.274577 Eh
Thermal correction to Enthalpy 0.275521 Eh
Thermal correction to Gibbs Free Energy 0.223183 Eh
Sum of electronic and zero-point Energies -541.353818 Eh
Sum of electronic and thermal Energies -541.341044 Eh
Sum of electronic and thermal Enthalpies -541.340100 Eh
Sum of electronic and thermal Free Energies -541.392438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 1.3288 0.6172 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2542 -79.1758 -71.7916 0.9253 2.5060 -0.9851

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