GENERAL INFO

Title: 000011081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6282
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: -1157.11365800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 3.4405 1.8967 3.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1779 -143.2430 -147.6491 9.3127 -5.5210 7.9698

JOB |

Energies

Energy Value Units
SCF Done: -1157.11361090 Eh
Zero-point correction 0.507301 Eh
Thermal correction to Energy 0.536655 Eh
Thermal correction to Enthalpy 0.537599 Eh
Thermal correction to Gibbs Free Energy 0.441353 Eh
Sum of electronic and zero-point Energies -1156.606309 Eh
Sum of electronic and thermal Energies -1156.576956 Eh
Sum of electronic and thermal Enthalpies -1156.576012 Eh
Sum of electronic and thermal Free Energies -1156.672258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5502 -3.2854 2.1068 3.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9587 -145.8267 -146.9299 12.2584 5.0344 -9.0591

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