GENERAL INFO

Title: 000257278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158357
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: -883.334605075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7930 -4.1390 1.4710 7.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7132 -120.4912 -112.5095 -13.2634 11.5421 2.3813

JOB |

Energies

Energy Value Units
SCF Done: -883.334603331 Eh
Zero-point correction 0.321988 Eh
Thermal correction to Energy 0.340105 Eh
Thermal correction to Enthalpy 0.341049 Eh
Thermal correction to Gibbs Free Energy 0.277686 Eh
Sum of electronic and zero-point Energies -883.012615 Eh
Sum of electronic and thermal Energies -882.994498 Eh
Sum of electronic and thermal Enthalpies -882.993554 Eh
Sum of electronic and thermal Free Energies -883.056917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3097 4.8038 -1.2642 7.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9251 -124.6064 -111.9473 13.5869 -10.0940 2.7561

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