GENERAL INFO

Title: 000288156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.348886810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 -2.1714 2.4742 3.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4162 -124.1543 -111.4850 -13.9907 8.9900 9.1319

JOB |

Energies

Energy Value Units
SCF Done: -883.348879029 Eh
Zero-point correction 0.319989 Eh
Thermal correction to Energy 0.339581 Eh
Thermal correction to Enthalpy 0.340525 Eh
Thermal correction to Gibbs Free Energy 0.272253 Eh
Sum of electronic and zero-point Energies -883.028890 Eh
Sum of electronic and thermal Energies -883.009298 Eh
Sum of electronic and thermal Enthalpies -883.008354 Eh
Sum of electronic and thermal Free Energies -883.076626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4002 2.2510 2.4745 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4731 -125.0466 -111.6874 -13.5718 -8.5385 -9.4551

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