GENERAL INFO

Title: 000133224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1081.94328062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4425 -0.2020 -0.0674 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3788 -151.6637 -149.8063 -4.4416 6.6592 5.8015

JOB |

Energies

Energy Value Units
SCF Done: -1081.94327991 Eh
Zero-point correction 0.499897 Eh
Thermal correction to Energy 0.529826 Eh
Thermal correction to Enthalpy 0.530770 Eh
Thermal correction to Gibbs Free Energy 0.431105 Eh
Sum of electronic and zero-point Energies -1081.443383 Eh
Sum of electronic and thermal Energies -1081.413454 Eh
Sum of electronic and thermal Enthalpies -1081.412510 Eh
Sum of electronic and thermal Free Energies -1081.512175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.2488 0.0684 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0723 -151.3505 -149.4013 -5.2342 -7.3496 -5.5586

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