GENERAL INFO

Title: 000185858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -810.578352846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7117 0.9158 0.3936 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1709 -105.3210 -114.1557 1.6255 4.7828 -0.2308

JOB |

Energies

Energy Value Units
SCF Done: -810.578230752 Eh
Zero-point correction 0.361276 Eh
Thermal correction to Energy 0.379837 Eh
Thermal correction to Enthalpy 0.380781 Eh
Thermal correction to Gibbs Free Energy 0.317041 Eh
Sum of electronic and zero-point Energies -810.216955 Eh
Sum of electronic and thermal Energies -810.198394 Eh
Sum of electronic and thermal Enthalpies -810.197449 Eh
Sum of electronic and thermal Free Energies -810.261190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7371 -0.8780 -0.2942 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6293 -105.5398 -114.0439 -1.9322 -4.4683 -1.2521

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