GENERAL INFO

Title: 000171433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108023
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: -1080.77111370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9501 -1.9543 4.6117 5.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7553 -142.2616 -153.8671 -10.3142 12.8891 4.2913

JOB |

Energies

Energy Value Units
SCF Done: -1080.77108817 Eh
Zero-point correction 0.483521 Eh
Thermal correction to Energy 0.509681 Eh
Thermal correction to Enthalpy 0.510625 Eh
Thermal correction to Gibbs Free Energy 0.425865 Eh
Sum of electronic and zero-point Energies -1080.287567 Eh
Sum of electronic and thermal Energies -1080.261407 Eh
Sum of electronic and thermal Enthalpies -1080.260463 Eh
Sum of electronic and thermal Free Energies -1080.345223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 1.8848 -4.6333 5.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6184 -142.8164 -153.4931 10.2805 -13.3245 4.2025

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