GENERAL INFO

Title: 000045281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.726575654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3946 1.1856 1.1519 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7628 -79.9179 -80.4935 1.1809 3.1337 1.0781

JOB |

Energies

Energy Value Units
SCF Done: -616.726395819 Eh
Zero-point correction 0.268133 Eh
Thermal correction to Energy 0.281487 Eh
Thermal correction to Enthalpy 0.282431 Eh
Thermal correction to Gibbs Free Energy 0.228764 Eh
Sum of electronic and zero-point Energies -616.458263 Eh
Sum of electronic and thermal Energies -616.444909 Eh
Sum of electronic and thermal Enthalpies -616.443965 Eh
Sum of electronic and thermal Free Energies -616.497632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4904 1.1923 1.1072 1.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4843 -79.9692 -80.7836 0.8884 2.9899 0.8110

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