GENERAL INFO

Title: 000030112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 5
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: -887.104758739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1380 -0.1672 -0.0620 3.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3523 -103.2012 -106.0066 2.2536 -3.7405 2.4420

JOB |

Energies

Energy Value Units
SCF Done: -887.104672868 Eh
Zero-point correction 0.399175 Eh
Thermal correction to Energy 0.422847 Eh
Thermal correction to Enthalpy 0.423791 Eh
Thermal correction to Gibbs Free Energy 0.345016 Eh
Sum of electronic and zero-point Energies -886.705498 Eh
Sum of electronic and thermal Energies -886.681826 Eh
Sum of electronic and thermal Enthalpies -886.680882 Eh
Sum of electronic and thermal Free Energies -886.759657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0935 2.3280 0.2884 3.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8362 -104.6323 -107.1838 -3.1669 -4.3925 -1.6052

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