GENERAL INFO

Title: 000243681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147530
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: -848.916665326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2310 0.9726 1.8210 3.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8733 -101.5908 -113.9318 0.7547 6.0006 0.4112

JOB |

Energies

Energy Value Units
SCF Done: -848.916601883 Eh
Zero-point correction 0.380093 Eh
Thermal correction to Energy 0.402635 Eh
Thermal correction to Enthalpy 0.403579 Eh
Thermal correction to Gibbs Free Energy 0.323096 Eh
Sum of electronic and zero-point Energies -848.536509 Eh
Sum of electronic and thermal Energies -848.513967 Eh
Sum of electronic and thermal Enthalpies -848.513023 Eh
Sum of electronic and thermal Free Energies -848.593506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2218 -1.1771 -1.7085 3.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2376 -101.6395 -113.6402 -1.7954 -5.9930 -0.3175

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