GENERAL INFO

Title: 000109449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 4
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: -811.989656243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1153 1.7733 0.3644 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3710 -101.5606 -106.6718 6.0697 -10.0950 0.6098

JOB |

Energies

Energy Value Units
SCF Done: -811.989655595 Eh
Zero-point correction 0.394673 Eh
Thermal correction to Energy 0.417772 Eh
Thermal correction to Enthalpy 0.418717 Eh
Thermal correction to Gibbs Free Energy 0.338286 Eh
Sum of electronic and zero-point Energies -811.594983 Eh
Sum of electronic and thermal Energies -811.571883 Eh
Sum of electronic and thermal Enthalpies -811.570939 Eh
Sum of electronic and thermal Free Energies -811.651369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 -1.8024 0.1490 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5479 -101.5309 -106.5805 4.7893 10.8405 0.0914

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