GENERAL INFO

Title: 000234179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O3
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: -852.258937154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0890 0.2190 -1.7860 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7067 -110.2741 -133.0143 2.2288 7.5380 3.8868

JOB |

Energies

Energy Value Units
SCF Done: -852.258881896 Eh
Zero-point correction 0.429299 Eh
Thermal correction to Energy 0.453133 Eh
Thermal correction to Enthalpy 0.454077 Eh
Thermal correction to Gibbs Free Energy 0.372322 Eh
Sum of electronic and zero-point Energies -851.829583 Eh
Sum of electronic and thermal Energies -851.805749 Eh
Sum of electronic and thermal Enthalpies -851.804805 Eh
Sum of electronic and thermal Free Energies -851.886560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2087 0.7545 1.4678 2.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9222 -112.4866 -128.3810 1.1479 7.4834 -8.3095

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