GENERAL INFO

Title: 000249539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.913929468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 -0.0707 -0.1369 0.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0824 -117.6694 -109.3936 12.7613 -3.6360 4.5796

JOB |

Energies

Energy Value Units
SCF Done: -848.913915765 Eh
Zero-point correction 0.380726 Eh
Thermal correction to Energy 0.402726 Eh
Thermal correction to Enthalpy 0.403670 Eh
Thermal correction to Gibbs Free Energy 0.324364 Eh
Sum of electronic and zero-point Energies -848.533190 Eh
Sum of electronic and thermal Energies -848.511190 Eh
Sum of electronic and thermal Enthalpies -848.510246 Eh
Sum of electronic and thermal Free Energies -848.589552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 0.1327 0.0777 0.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3542 -110.0402 -117.7760 -3.8806 12.0152 5.2915

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