GENERAL INFO

Title: 000075639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -848.671972940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -0.1549 -0.1095 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8152 -119.3028 -117.2848 11.4026 -0.2843 -0.7693

JOB |

Energies

Energy Value Units
SCF Done: -848.671986854 Eh
Zero-point correction 0.364062 Eh
Thermal correction to Energy 0.385847 Eh
Thermal correction to Enthalpy 0.386791 Eh
Thermal correction to Gibbs Free Energy 0.315025 Eh
Sum of electronic and zero-point Energies -848.307925 Eh
Sum of electronic and thermal Energies -848.286140 Eh
Sum of electronic and thermal Enthalpies -848.285196 Eh
Sum of electronic and thermal Free Energies -848.356962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 0.1967 0.0032 1.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4396 -119.8434 -117.2506 -11.0505 -0.0899 -0.0556

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