GENERAL INFO

Title: 000155998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95721
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: -887.105778982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 1.0418 -0.3194 1.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7722 -102.8633 -104.2264 6.7480 -3.8173 -1.5730

JOB |

Energies

Energy Value Units
SCF Done: -887.105749768 Eh
Zero-point correction 0.400263 Eh
Thermal correction to Energy 0.423128 Eh
Thermal correction to Enthalpy 0.424072 Eh
Thermal correction to Gibbs Free Energy 0.345906 Eh
Sum of electronic and zero-point Energies -886.705487 Eh
Sum of electronic and thermal Energies -886.682622 Eh
Sum of electronic and thermal Enthalpies -886.681677 Eh
Sum of electronic and thermal Free Energies -886.759844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6873 1.0218 0.0863 1.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9807 -103.8475 -105.0546 -8.3262 -2.9421 0.4637

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