GENERAL INFO

Title: 000070195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -658.360407331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2444 -0.0143 1.4281 1.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6855 -78.5851 -94.7544 -0.0946 -1.2681 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -658.360456324 Eh
Zero-point correction 0.336031 Eh
Thermal correction to Energy 0.354969 Eh
Thermal correction to Enthalpy 0.355913 Eh
Thermal correction to Gibbs Free Energy 0.288023 Eh
Sum of electronic and zero-point Energies -658.024425 Eh
Sum of electronic and thermal Energies -658.005487 Eh
Sum of electronic and thermal Enthalpies -658.004543 Eh
Sum of electronic and thermal Free Energies -658.072434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1793 -0.0023 1.4379 1.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5843 -78.5881 -94.8350 0.0576 0.7240 0.2507

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