GENERAL INFO

Title: 000051583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32241
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: -848.671437187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 0.3255 3.0380 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1225 -102.8825 -117.6969 0.4462 4.3149 0.4416

JOB |

Energies

Energy Value Units
SCF Done: -848.671458761 Eh
Zero-point correction 0.363234 Eh
Thermal correction to Energy 0.385816 Eh
Thermal correction to Enthalpy 0.386760 Eh
Thermal correction to Gibbs Free Energy 0.309331 Eh
Sum of electronic and zero-point Energies -848.308225 Eh
Sum of electronic and thermal Energies -848.285643 Eh
Sum of electronic and thermal Enthalpies -848.284699 Eh
Sum of electronic and thermal Free Energies -848.362128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7510 0.5370 2.9213 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1713 -103.6582 -117.2304 -2.7762 4.4566 -0.0032

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