GENERAL INFO

Title: 000014037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.187048719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.2621 0.0055 0.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0743 -110.6115 -120.3050 0.1464 1.7580 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -927.187096876 Eh
Zero-point correction 0.426023 Eh
Thermal correction to Energy 0.453338 Eh
Thermal correction to Enthalpy 0.454282 Eh
Thermal correction to Gibbs Free Energy 0.369774 Eh
Sum of electronic and zero-point Energies -926.761073 Eh
Sum of electronic and thermal Energies -926.733759 Eh
Sum of electronic and thermal Enthalpies -926.732814 Eh
Sum of electronic and thermal Free Energies -926.817322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 0.2622 -0.0037 0.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8569 -110.5643 -120.5243 -0.0414 2.1252 0.0035

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