GENERAL INFO

Title: 000121943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 4
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: -1080.73874012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8861 -0.7956 -0.9667 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5359 -138.2049 -152.5413 -11.6763 -13.5124 -6.3595

JOB |

Energies

Energy Value Units
SCF Done: -1080.73867536 Eh
Zero-point correction 0.476289 Eh
Thermal correction to Energy 0.505228 Eh
Thermal correction to Enthalpy 0.506172 Eh
Thermal correction to Gibbs Free Energy 0.409956 Eh
Sum of electronic and zero-point Energies -1080.262387 Eh
Sum of electronic and thermal Energies -1080.233448 Eh
Sum of electronic and thermal Enthalpies -1080.232503 Eh
Sum of electronic and thermal Free Energies -1080.328720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9245 0.9037 0.8253 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3619 -139.7643 -152.1796 12.4841 12.4191 -8.3931

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