GENERAL INFO

Title: 000211035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126629
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: -848.925098292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6568 -104.0858 -118.8158 -8.8463 -16.4907 -9.2902

JOB |

Energies

Energy Value Units
SCF Done: -848.925060744 Eh
Zero-point correction 0.378937 Eh
Thermal correction to Energy 0.400622 Eh
Thermal correction to Enthalpy 0.401566 Eh
Thermal correction to Gibbs Free Energy 0.326761 Eh
Sum of electronic and zero-point Energies -848.546123 Eh
Sum of electronic and thermal Energies -848.524439 Eh
Sum of electronic and thermal Enthalpies -848.523495 Eh
Sum of electronic and thermal Free Energies -848.598300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4411 -102.5389 -120.5751 -7.3336 -17.2082 -7.8360

Report data Creative Commons License
This HTML file Creative Commons License