GENERAL INFO

Title: 000095466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.748474341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8203 -0.7555 0.8506 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3580 -75.9350 -82.8858 2.7799 2.2798 0.8429

JOB |

Energies

Energy Value Units
SCF Done: -616.748451590 Eh
Zero-point correction 0.263195 Eh
Thermal correction to Energy 0.279667 Eh
Thermal correction to Enthalpy 0.280611 Eh
Thermal correction to Gibbs Free Energy 0.216935 Eh
Sum of electronic and zero-point Energies -616.485257 Eh
Sum of electronic and thermal Energies -616.468785 Eh
Sum of electronic and thermal Enthalpies -616.467841 Eh
Sum of electronic and thermal Free Energies -616.531516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5145 -1.6623 -0.8789 3.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1410 -77.9459 -83.5236 -3.3757 0.5910 0.5125

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