GENERAL INFO

Title: 000114671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.55298823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8975 -0.2623 -1.2235 3.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4858 -137.6775 -141.8906 -1.7163 9.1068 4.7057

JOB |

Energies

Energy Value Units
SCF Done: -1079.55298132 Eh
Zero-point correction 0.455311 Eh
Thermal correction to Energy 0.483806 Eh
Thermal correction to Enthalpy 0.484750 Eh
Thermal correction to Gibbs Free Energy 0.389379 Eh
Sum of electronic and zero-point Energies -1079.097671 Eh
Sum of electronic and thermal Energies -1079.069175 Eh
Sum of electronic and thermal Enthalpies -1079.068231 Eh
Sum of electronic and thermal Free Energies -1079.163603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8755 -0.7997 -1.0268 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6622 -136.5213 -142.5772 2.0650 9.0636 2.6212

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