GENERAL INFO

Title: 000185606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -580.863440239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2099 -0.8116 -1.3226 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6509 -77.4324 -86.1316 -0.1686 -0.2135 -4.3582

JOB |

Energies

Energy Value Units
SCF Done: -580.863451141 Eh
Zero-point correction 0.291094 Eh
Thermal correction to Energy 0.305148 Eh
Thermal correction to Enthalpy 0.306092 Eh
Thermal correction to Gibbs Free Energy 0.252186 Eh
Sum of electronic and zero-point Energies -580.572357 Eh
Sum of electronic and thermal Energies -580.558303 Eh
Sum of electronic and thermal Enthalpies -580.557359 Eh
Sum of electronic and thermal Free Energies -580.611265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3242 -0.8339 1.2851 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7301 -77.6708 -85.8198 0.3789 -0.7677 4.5526

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