GENERAL INFO

Title: 000133267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68438
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: -616.720779109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 0.0291 -1.7360 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2716 -86.7283 -79.4747 9.9155 2.4006 1.4367

JOB |

Energies

Energy Value Units
SCF Done: -616.720754305 Eh
Zero-point correction 0.263583 Eh
Thermal correction to Energy 0.279985 Eh
Thermal correction to Enthalpy 0.280929 Eh
Thermal correction to Gibbs Free Energy 0.214733 Eh
Sum of electronic and zero-point Energies -616.457171 Eh
Sum of electronic and thermal Energies -616.440769 Eh
Sum of electronic and thermal Enthalpies -616.439825 Eh
Sum of electronic and thermal Free Energies -616.506021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 0.2112 1.7280 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4950 -86.8332 -79.2621 -9.7859 3.4925 -0.7081

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