GENERAL INFO

Title: 000275021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O3
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: -851.064250731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9268 -0.2667 2.0087 2.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2273 -116.1128 -119.8835 0.1782 -0.5157 -5.3887

JOB |

Energies

Energy Value Units
SCF Done: -851.064197226 Eh
Zero-point correction 0.414553 Eh
Thermal correction to Energy 0.434679 Eh
Thermal correction to Enthalpy 0.435623 Eh
Thermal correction to Gibbs Free Energy 0.367574 Eh
Sum of electronic and zero-point Energies -850.649645 Eh
Sum of electronic and thermal Energies -850.629518 Eh
Sum of electronic and thermal Enthalpies -850.628574 Eh
Sum of electronic and thermal Free Energies -850.696624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9551 -0.0476 2.0132 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1831 -117.8252 -118.0934 0.1870 0.5909 5.7381

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