GENERAL INFO

Title: 000031453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20226
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: -848.607734738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7090 -0.8323 1.2944 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4915 -113.6882 -114.2677 3.2756 -0.3955 3.2287

JOB |

Energies

Energy Value Units
SCF Done: -848.607695173 Eh
Zero-point correction 0.367461 Eh
Thermal correction to Energy 0.387365 Eh
Thermal correction to Enthalpy 0.388309 Eh
Thermal correction to Gibbs Free Energy 0.318759 Eh
Sum of electronic and zero-point Energies -848.240234 Eh
Sum of electronic and thermal Energies -848.220330 Eh
Sum of electronic and thermal Enthalpies -848.219386 Eh
Sum of electronic and thermal Free Energies -848.288936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 1.0670 1.3248 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1742 -114.2084 -114.1677 2.3298 0.1378 -3.2596

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