GENERAL INFO

Title: 000149351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84176
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: -1157.13476664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2695 0.3281 -0.5548 1.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2782 -180.4301 -153.0213 13.2676 -14.0337 3.5572

JOB |

Energies

Energy Value Units
SCF Done: -1157.13474151 Eh
Zero-point correction 0.506437 Eh
Thermal correction to Energy 0.536396 Eh
Thermal correction to Enthalpy 0.537341 Eh
Thermal correction to Gibbs Free Energy 0.439154 Eh
Sum of electronic and zero-point Energies -1156.628304 Eh
Sum of electronic and thermal Energies -1156.598345 Eh
Sum of electronic and thermal Enthalpies -1156.597401 Eh
Sum of electronic and thermal Free Energies -1156.695588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2993 -0.2183 0.5361 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8823 -181.7383 -153.8346 -9.5373 13.7878 5.6187

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