GENERAL INFO

Title: 000102935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.707966790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4553 -0.8499 -0.2231 0.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0631 -73.1846 -63.3105 5.6181 -10.5648 -1.3460

JOB |

Energies

Energy Value Units
SCF Done: -504.707956075 Eh
Zero-point correction 0.276509 Eh
Thermal correction to Energy 0.291402 Eh
Thermal correction to Enthalpy 0.292346 Eh
Thermal correction to Gibbs Free Energy 0.234779 Eh
Sum of electronic and zero-point Energies -504.431447 Eh
Sum of electronic and thermal Energies -504.416554 Eh
Sum of electronic and thermal Enthalpies -504.415610 Eh
Sum of electronic and thermal Free Energies -504.473177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4723 0.8698 0.0027 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9323 -73.1329 -63.5061 -2.5806 11.8927 0.9820

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