GENERAL INFO

Title: 000243684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147501
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: -848.924289497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.3108 0.0003 1.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6338 -110.1591 -118.8530 0.0359 -3.9289 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -848.924289134 Eh
Zero-point correction 0.378978 Eh
Thermal correction to Energy 0.402079 Eh
Thermal correction to Enthalpy 0.403023 Eh
Thermal correction to Gibbs Free Energy 0.322034 Eh
Sum of electronic and zero-point Energies -848.545312 Eh
Sum of electronic and thermal Energies -848.522211 Eh
Sum of electronic and thermal Enthalpies -848.521266 Eh
Sum of electronic and thermal Free Energies -848.602255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3108 -0.0005 1.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6094 -110.0566 -118.8774 0.0018 3.8213 -0.0027

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