GENERAL INFO

Title: 000086703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58396
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: -466.432113796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1805 -0.3956 -0.9119 2.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9767 -65.4824 -69.9735 0.6883 2.9358 0.6065

JOB |

Energies

Energy Value Units
SCF Done: -466.432098156 Eh
Zero-point correction 0.260127 Eh
Thermal correction to Energy 0.271317 Eh
Thermal correction to Enthalpy 0.272261 Eh
Thermal correction to Gibbs Free Energy 0.224405 Eh
Sum of electronic and zero-point Energies -466.171971 Eh
Sum of electronic and thermal Energies -466.160782 Eh
Sum of electronic and thermal Enthalpies -466.159837 Eh
Sum of electronic and thermal Free Energies -466.207693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1962 -0.3411 0.8963 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8630 -65.4402 -69.9289 -0.2423 2.8133 -0.7252

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