GENERAL INFO

Title: 000238821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145190
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: -616.711716997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6084 -0.1822 0.2596 0.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1896 -82.3049 -77.2359 0.4691 4.1556 -2.0257

JOB |

Energies

Energy Value Units
SCF Done: -616.711643264 Eh
Zero-point correction 0.267682 Eh
Thermal correction to Energy 0.281562 Eh
Thermal correction to Enthalpy 0.282506 Eh
Thermal correction to Gibbs Free Energy 0.224395 Eh
Sum of electronic and zero-point Energies -616.443962 Eh
Sum of electronic and thermal Energies -616.430082 Eh
Sum of electronic and thermal Enthalpies -616.429137 Eh
Sum of electronic and thermal Free Energies -616.487249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 0.3620 -0.0963 0.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6333 -76.1086 -83.2213 -4.0176 -1.1191 0.7383

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