GENERAL INFO

Title: 000022163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13852
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: -619.102719111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2786 -1.3272 -0.0849 1.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0713 -79.3002 -82.4754 2.0734 -1.0997 -4.0189

JOB |

Energies

Energy Value Units
SCF Done: -619.102719982 Eh
Zero-point correction 0.308355 Eh
Thermal correction to Energy 0.325927 Eh
Thermal correction to Enthalpy 0.326871 Eh
Thermal correction to Gibbs Free Energy 0.261247 Eh
Sum of electronic and zero-point Energies -618.794365 Eh
Sum of electronic and thermal Energies -618.776793 Eh
Sum of electronic and thermal Enthalpies -618.775849 Eh
Sum of electronic and thermal Free Energies -618.841473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 1.3232 -0.2006 1.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1605 -78.6427 -83.1425 2.3795 0.4965 3.6309

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