GENERAL INFO

Title: 000147937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 4
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: -924.985063526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5252 -2.0110 0.6980 3.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8305 -119.9848 -122.9528 3.4762 3.3902 0.4030

JOB |

Energies

Energy Value Units
SCF Done: -924.985044832 Eh
Zero-point correction 0.392421 Eh
Thermal correction to Energy 0.414083 Eh
Thermal correction to Enthalpy 0.415028 Eh
Thermal correction to Gibbs Free Energy 0.341631 Eh
Sum of electronic and zero-point Energies -924.592623 Eh
Sum of electronic and thermal Energies -924.570961 Eh
Sum of electronic and thermal Enthalpies -924.570017 Eh
Sum of electronic and thermal Free Energies -924.643413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1458 -2.4202 0.6680 3.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0993 -118.2630 -122.9762 5.1769 3.3831 1.0790

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