GENERAL INFO

Title: 000024752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -619.093550515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 -0.4789 0.3102 2.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0909 -71.2903 -82.6418 -2.2293 0.8300 2.6712

JOB |

Energies

Energy Value Units
SCF Done: -619.093476049 Eh
Zero-point correction 0.307727 Eh
Thermal correction to Energy 0.324539 Eh
Thermal correction to Enthalpy 0.325483 Eh
Thermal correction to Gibbs Free Energy 0.261489 Eh
Sum of electronic and zero-point Energies -618.785749 Eh
Sum of electronic and thermal Energies -618.768937 Eh
Sum of electronic and thermal Enthalpies -618.767993 Eh
Sum of electronic and thermal Free Energies -618.831987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9920 0.6410 0.3185 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3278 -71.0168 -82.6633 -0.9576 -0.9627 -2.5938

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