GENERAL INFO

Title: 000259794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.739537694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 -3.8008 -0.9182 4.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6737 -84.5986 -78.1922 18.8598 4.4454 -1.9782

JOB |

Energies

Energy Value Units
SCF Done: -616.739547039 Eh
Zero-point correction 0.263684 Eh
Thermal correction to Energy 0.279832 Eh
Thermal correction to Enthalpy 0.280777 Eh
Thermal correction to Gibbs Free Energy 0.216905 Eh
Sum of electronic and zero-point Energies -616.475863 Eh
Sum of electronic and thermal Energies -616.459715 Eh
Sum of electronic and thermal Enthalpies -616.458771 Eh
Sum of electronic and thermal Free Energies -616.522642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7981 3.8729 0.0417 4.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9730 -83.7132 -77.6455 19.6257 0.3952 0.0038

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