GENERAL INFO

Title: 000111841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 4
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: -732.325559165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9291 1.2098 0.2103 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9727 -96.6975 -93.3836 -14.0283 -7.6585 -6.4756

JOB |

Energies

Energy Value Units
SCF Done: -732.325510330 Eh
Zero-point correction 0.319405 Eh
Thermal correction to Energy 0.337467 Eh
Thermal correction to Enthalpy 0.338411 Eh
Thermal correction to Gibbs Free Energy 0.272622 Eh
Sum of electronic and zero-point Energies -732.006105 Eh
Sum of electronic and thermal Energies -731.988043 Eh
Sum of electronic and thermal Enthalpies -731.987099 Eh
Sum of electronic and thermal Free Energies -732.052888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9281 1.2255 0.1160 3.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7271 -100.0380 -90.2141 15.6042 -3.2529 4.5845

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