GENERAL INFO

Title: 000133840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1157.08769541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5831 0.1472 -0.3554 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5751 -166.6168 -152.0034 0.2235 6.2457 3.0643

JOB |

Energies

Energy Value Units
SCF Done: -1157.08765188 Eh
Zero-point correction 0.504124 Eh
Thermal correction to Energy 0.534954 Eh
Thermal correction to Enthalpy 0.535898 Eh
Thermal correction to Gibbs Free Energy 0.436383 Eh
Sum of electronic and zero-point Energies -1156.583528 Eh
Sum of electronic and thermal Energies -1156.552698 Eh
Sum of electronic and thermal Enthalpies -1156.551754 Eh
Sum of electronic and thermal Free Energies -1156.651269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5796 0.3232 -0.2514 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2713 -166.9153 -151.2269 0.8382 6.2698 2.6090

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