GENERAL INFO

Title: 000208308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -808.385072300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5715 -1.7758 -1.2106 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0984 -97.1810 -109.9668 7.8754 2.0032 3.3840

JOB |

Energies

Energy Value Units
SCF Done: -808.385085578 Eh
Zero-point correction 0.334600 Eh
Thermal correction to Energy 0.351178 Eh
Thermal correction to Enthalpy 0.352122 Eh
Thermal correction to Gibbs Free Energy 0.291255 Eh
Sum of electronic and zero-point Energies -808.050486 Eh
Sum of electronic and thermal Energies -808.033908 Eh
Sum of electronic and thermal Enthalpies -808.032964 Eh
Sum of electronic and thermal Free Energies -808.093830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 2.0514 0.6254 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2052 -96.2793 -110.7412 -8.1040 0.4358 -0.8360

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