GENERAL INFO

Title: 000277450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.516150770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4233 1.3966 1.0058 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1994 -73.2517 -72.5567 -5.6363 -2.8791 -0.2271

JOB |

Energies

Energy Value Units
SCF Done: -504.516161542 Eh
Zero-point correction 0.266984 Eh
Thermal correction to Energy 0.278322 Eh
Thermal correction to Enthalpy 0.279266 Eh
Thermal correction to Gibbs Free Energy 0.230831 Eh
Sum of electronic and zero-point Energies -504.249178 Eh
Sum of electronic and thermal Energies -504.237839 Eh
Sum of electronic and thermal Enthalpies -504.236895 Eh
Sum of electronic and thermal Free Energies -504.285331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4263 1.4308 -0.9462 3.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5454 -73.3262 -72.4351 5.8448 -2.5610 0.1268

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