GENERAL INFO

Title: 000126215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65585
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: -924.983442838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4146 0.7398 1.1985 1.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7423 -124.9269 -131.7009 -4.0295 -6.2846 -7.8350

JOB |

Energies

Energy Value Units
SCF Done: -924.983388380 Eh
Zero-point correction 0.388965 Eh
Thermal correction to Energy 0.412831 Eh
Thermal correction to Enthalpy 0.413775 Eh
Thermal correction to Gibbs Free Energy 0.329672 Eh
Sum of electronic and zero-point Energies -924.594423 Eh
Sum of electronic and thermal Energies -924.570558 Eh
Sum of electronic and thermal Enthalpies -924.569614 Eh
Sum of electronic and thermal Free Energies -924.653717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 1.4024 0.0405 1.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0783 -136.7067 -119.7716 -8.0551 -0.1078 0.1200

Report data Creative Commons License
This HTML file Creative Commons License