GENERAL INFO

Title: 000114522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -852.227354147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4480 3.1614 1.2868 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5235 -117.2808 -120.9517 -7.0955 -2.5876 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -852.227369970 Eh
Zero-point correction 0.430486 Eh
Thermal correction to Energy 0.455182 Eh
Thermal correction to Enthalpy 0.456126 Eh
Thermal correction to Gibbs Free Energy 0.370889 Eh
Sum of electronic and zero-point Energies -851.796884 Eh
Sum of electronic and thermal Energies -851.772188 Eh
Sum of electronic and thermal Enthalpies -851.771244 Eh
Sum of electronic and thermal Free Energies -851.856481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 -3.2706 -0.9889 3.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5276 -117.6153 -120.8861 7.7882 2.1053 -0.2034

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