GENERAL INFO

Title: 000169165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1155.91044878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6396 3.3283 2.6125 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4779 -164.0209 -147.3308 -0.9292 -2.5421 -4.2846

JOB |

Energies

Energy Value Units
SCF Done: -1155.91042309 Eh
Zero-point correction 0.490538 Eh
Thermal correction to Energy 0.515443 Eh
Thermal correction to Enthalpy 0.516387 Eh
Thermal correction to Gibbs Free Energy 0.440794 Eh
Sum of electronic and zero-point Energies -1155.419885 Eh
Sum of electronic and thermal Energies -1155.394980 Eh
Sum of electronic and thermal Enthalpies -1155.394036 Eh
Sum of electronic and thermal Free Energies -1155.469629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5354 3.3231 2.7585 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8358 -163.7382 -147.6604 -0.4552 -2.5015 -4.7880

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