GENERAL INFO

Title: 000138882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -884.497751487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6097 2.9524 -0.1632 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5314 -114.3915 -111.7062 -9.4725 -5.7687 -2.8242

JOB |

Energies

Energy Value Units
SCF Done: -884.497730917 Eh
Zero-point correction 0.338592 Eh
Thermal correction to Energy 0.360509 Eh
Thermal correction to Enthalpy 0.361454 Eh
Thermal correction to Gibbs Free Energy 0.285546 Eh
Sum of electronic and zero-point Energies -884.159139 Eh
Sum of electronic and thermal Energies -884.137221 Eh
Sum of electronic and thermal Enthalpies -884.136277 Eh
Sum of electronic and thermal Free Energies -884.212185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 -1.9285 2.1758 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5011 -116.0322 -109.6485 10.8967 -2.5080 1.1135

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