GENERAL INFO

Title: 000106971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.302302300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 1.2668 0.1828 4.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4928 -97.8080 -97.7775 -5.5981 0.1322 -1.2127

JOB |

Energies

Energy Value Units
SCF Done: -733.302310985 Eh
Zero-point correction 0.327815 Eh
Thermal correction to Energy 0.345207 Eh
Thermal correction to Enthalpy 0.346151 Eh
Thermal correction to Gibbs Free Energy 0.283072 Eh
Sum of electronic and zero-point Energies -732.974496 Eh
Sum of electronic and thermal Energies -732.957104 Eh
Sum of electronic and thermal Enthalpies -732.956160 Eh
Sum of electronic and thermal Free Energies -733.019239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8113 1.3779 -0.0331 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0321 -98.4679 -97.4984 -5.9450 1.0804 -1.0594

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