GENERAL INFO

Title: 000109441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85378
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: -924.999185832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8533 -2.0192 -0.8344 4.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5670 -115.9879 -121.9244 -1.5441 -5.0510 -5.6500

JOB |

Energies

Energy Value Units
SCF Done: -924.999231061 Eh
Zero-point correction 0.388736 Eh
Thermal correction to Energy 0.413064 Eh
Thermal correction to Enthalpy 0.414008 Eh
Thermal correction to Gibbs Free Energy 0.331100 Eh
Sum of electronic and zero-point Energies -924.610495 Eh
Sum of electronic and thermal Energies -924.586167 Eh
Sum of electronic and thermal Enthalpies -924.585223 Eh
Sum of electronic and thermal Free Energies -924.668131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6231 -2.3644 0.9486 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9372 -115.1445 -123.0991 4.6120 -3.9818 5.0744

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