GENERAL INFO

Title: 000104553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87144
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: -887.076985209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1327 1.0978 0.3948 1.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0867 -91.5687 -111.9711 1.6493 -4.3020 0.9444

JOB |

Energies

Energy Value Units
SCF Done: -887.076931721 Eh
Zero-point correction 0.398028 Eh
Thermal correction to Energy 0.420939 Eh
Thermal correction to Enthalpy 0.421883 Eh
Thermal correction to Gibbs Free Energy 0.342758 Eh
Sum of electronic and zero-point Energies -886.678904 Eh
Sum of electronic and thermal Energies -886.655993 Eh
Sum of electronic and thermal Enthalpies -886.655049 Eh
Sum of electronic and thermal Free Energies -886.734173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7960 0.7759 -0.3761 1.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7179 -97.6317 -111.1637 8.9168 -3.6060 2.7157

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