GENERAL INFO

Title: 000289523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183341
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: -616.746498397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3289 1.6513 1.0956 3.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5766 -73.3549 -81.1973 -5.5863 -0.1546 -3.2702

JOB |

Energies

Energy Value Units
SCF Done: -616.746508229 Eh
Zero-point correction 0.268858 Eh
Thermal correction to Energy 0.281901 Eh
Thermal correction to Enthalpy 0.282846 Eh
Thermal correction to Gibbs Free Energy 0.230535 Eh
Sum of electronic and zero-point Energies -616.477650 Eh
Sum of electronic and thermal Energies -616.464607 Eh
Sum of electronic and thermal Enthalpies -616.463663 Eh
Sum of electronic and thermal Free Energies -616.515974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3474 -1.7495 0.8632 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5700 -74.1299 -80.3524 -5.4319 -0.5121 4.0941

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