GENERAL INFO

Title: 000242717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145832
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: -999.140398332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3702 3.4156 0.8908 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5973 -145.4124 -110.3943 -0.6466 -5.2967 -9.8692

JOB |

Energies

Energy Value Units
SCF Done: -999.140304091 Eh
Zero-point correction 0.387115 Eh
Thermal correction to Energy 0.411394 Eh
Thermal correction to Enthalpy 0.412338 Eh
Thermal correction to Gibbs Free Energy 0.328188 Eh
Sum of electronic and zero-point Energies -998.753189 Eh
Sum of electronic and thermal Energies -998.728910 Eh
Sum of electronic and thermal Enthalpies -998.727966 Eh
Sum of electronic and thermal Free Energies -998.812116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5471 0.1161 -0.0179 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7706 -130.7911 -107.4080 -0.4594 0.1048 -3.8972

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