GENERAL INFO

Title: 000227202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143385
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: -852.247921722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7892 0.8333 -3.1977 3.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7359 -112.2362 -124.0421 5.5626 1.4926 1.8433

JOB |

Energies

Energy Value Units
SCF Done: -852.247840977 Eh
Zero-point correction 0.434890 Eh
Thermal correction to Energy 0.456738 Eh
Thermal correction to Enthalpy 0.457682 Eh
Thermal correction to Gibbs Free Energy 0.381503 Eh
Sum of electronic and zero-point Energies -851.812951 Eh
Sum of electronic and thermal Energies -851.791103 Eh
Sum of electronic and thermal Enthalpies -851.790159 Eh
Sum of electronic and thermal Free Energies -851.866338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8136 0.8164 3.1960 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9121 -113.2390 -123.9731 -6.5164 1.8752 -1.9790

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