GENERAL INFO

Title: 000108238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -884.727043972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -0.1341 1.5700 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6504 -97.8993 -104.0286 6.8406 7.2258 -5.5774

JOB |

Energies

Energy Value Units
SCF Done: -884.727048334 Eh
Zero-point correction 0.353384 Eh
Thermal correction to Energy 0.376217 Eh
Thermal correction to Enthalpy 0.377161 Eh
Thermal correction to Gibbs Free Energy 0.294595 Eh
Sum of electronic and zero-point Energies -884.373664 Eh
Sum of electronic and thermal Energies -884.350832 Eh
Sum of electronic and thermal Enthalpies -884.349887 Eh
Sum of electronic and thermal Free Energies -884.432453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.4793 1.5702 2.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6220 -95.4308 -108.9196 -4.1893 9.9524 2.2996

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