GENERAL INFO

Title: 000295927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O4
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: -1080.79143131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9734 -1.6390 0.5829 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0919 -172.8683 -153.1783 -22.1627 -7.4112 5.3402

JOB |

Energies

Energy Value Units
SCF Done: -1080.79129706 Eh
Zero-point correction 0.479917 Eh
Thermal correction to Energy 0.507560 Eh
Thermal correction to Enthalpy 0.508504 Eh
Thermal correction to Gibbs Free Energy 0.415695 Eh
Sum of electronic and zero-point Energies -1080.311380 Eh
Sum of electronic and thermal Energies -1080.283737 Eh
Sum of electronic and thermal Enthalpies -1080.282793 Eh
Sum of electronic and thermal Free Energies -1080.375602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1039 1.2049 -0.8825 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3076 -166.4597 -152.8461 22.8338 4.5671 8.6777

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