GENERAL INFO

Title: 000174150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1154.73031388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8532 4.0297 0.9778 7.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7458 -150.9698 -153.5811 2.2956 -6.3858 5.4998

JOB |

Energies

Energy Value Units
SCF Done: -1154.73032455 Eh
Zero-point correction 0.468335 Eh
Thermal correction to Energy 0.492664 Eh
Thermal correction to Enthalpy 0.493608 Eh
Thermal correction to Gibbs Free Energy 0.418745 Eh
Sum of electronic and zero-point Energies -1154.261990 Eh
Sum of electronic and thermal Energies -1154.237661 Eh
Sum of electronic and thermal Enthalpies -1154.236716 Eh
Sum of electronic and thermal Free Energies -1154.311580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8029 4.1123 -0.9333 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2799 -150.9873 -153.7038 -2.5275 -6.2867 -5.5370

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