GENERAL INFO

Title: 000230191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.616911072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 -1.4099 -0.2325 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2262 -79.0128 -81.9242 -0.5349 0.8382 1.7760

JOB |

Energies

Energy Value Units
SCF Done: -579.616897289 Eh
Zero-point correction 0.270691 Eh
Thermal correction to Energy 0.283212 Eh
Thermal correction to Enthalpy 0.284156 Eh
Thermal correction to Gibbs Free Energy 0.232227 Eh
Sum of electronic and zero-point Energies -579.346206 Eh
Sum of electronic and thermal Energies -579.333686 Eh
Sum of electronic and thermal Enthalpies -579.332742 Eh
Sum of electronic and thermal Free Energies -579.384670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4405 1.4177 0.2879 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5161 -79.2183 -81.8379 0.4339 -0.7594 1.8357

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