GENERAL INFO

Title: 000242372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O6
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: -999.167536908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.0667 -1.4408 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3963 -129.4106 -118.0411 -13.4481 -0.5569 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -999.167534201 Eh
Zero-point correction 0.387461 Eh
Thermal correction to Energy 0.412610 Eh
Thermal correction to Enthalpy 0.413554 Eh
Thermal correction to Gibbs Free Energy 0.326658 Eh
Sum of electronic and zero-point Energies -998.780074 Eh
Sum of electronic and thermal Energies -998.754924 Eh
Sum of electronic and thermal Enthalpies -998.753980 Eh
Sum of electronic and thermal Free Energies -998.840876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 1.4423 -0.0055 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3480 -117.5487 -129.4805 -0.0056 -13.3591 -0.0118

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