GENERAL INFO

Title: 000185249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111208
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: -884.808361578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1621 -0.4916 -0.9729 1.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9113 -109.5347 -108.8289 3.2656 -3.2561 -7.4200

JOB |

Energies

Energy Value Units
SCF Done: -884.808379617 Eh
Zero-point correction 0.355495 Eh
Thermal correction to Energy 0.378120 Eh
Thermal correction to Enthalpy 0.379064 Eh
Thermal correction to Gibbs Free Energy 0.299828 Eh
Sum of electronic and zero-point Energies -884.452884 Eh
Sum of electronic and thermal Energies -884.430260 Eh
Sum of electronic and thermal Enthalpies -884.429316 Eh
Sum of electronic and thermal Free Energies -884.508551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0959 0.4293 1.0106 1.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6204 -108.9770 -109.7906 -1.8610 4.1268 -7.2256

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