GENERAL INFO

Title: 000102845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.431453359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8186 1.5032 -2.5130 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8728 -69.3244 -71.3070 3.7364 -3.1559 3.7393

JOB |

Energies

Energy Value Units
SCF Done: -466.431434705 Eh
Zero-point correction 0.253854 Eh
Thermal correction to Energy 0.268411 Eh
Thermal correction to Enthalpy 0.269355 Eh
Thermal correction to Gibbs Free Energy 0.211304 Eh
Sum of electronic and zero-point Energies -466.177581 Eh
Sum of electronic and thermal Energies -466.163023 Eh
Sum of electronic and thermal Enthalpies -466.162079 Eh
Sum of electronic and thermal Free Energies -466.220131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8598 -1.4597 2.5085 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8684 -69.2912 -71.6365 -3.7590 3.2843 3.8112

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