GENERAL INFO

Title: 000221632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132697
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: -616.738087969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3132 0.3061 -0.1381 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7118 -75.5858 -82.7230 -1.1824 -0.1071 5.3693

JOB |

Energies

Energy Value Units
SCF Done: -616.738097010 Eh
Zero-point correction 0.266968 Eh
Thermal correction to Energy 0.281640 Eh
Thermal correction to Enthalpy 0.282584 Eh
Thermal correction to Gibbs Free Energy 0.222097 Eh
Sum of electronic and zero-point Energies -616.471129 Eh
Sum of electronic and thermal Energies -616.456457 Eh
Sum of electronic and thermal Enthalpies -616.455513 Eh
Sum of electronic and thermal Free Energies -616.516000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2890 0.1738 -0.4378 2.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8312 -74.6547 -83.8163 -1.9886 0.2493 4.2914

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