GENERAL INFO

Title: 000240536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.427552298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2736 -1.4875 -1.5290 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9973 -103.9827 -102.9977 4.4123 1.6554 -1.2026

JOB |

Energies

Energy Value Units
SCF Done: -808.427535377 Eh
Zero-point correction 0.327856 Eh
Thermal correction to Energy 0.348928 Eh
Thermal correction to Enthalpy 0.349873 Eh
Thermal correction to Gibbs Free Energy 0.277134 Eh
Sum of electronic and zero-point Energies -808.099679 Eh
Sum of electronic and thermal Energies -808.078607 Eh
Sum of electronic and thermal Enthalpies -808.077663 Eh
Sum of electronic and thermal Free Energies -808.150402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 -1.5361 1.5542 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1744 -104.2250 -103.5836 -2.5030 2.4027 1.4350

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