GENERAL INFO

Title: 000230193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141013
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: -579.615979450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7967 0.0117 0.0297 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8331 -83.0166 -78.6934 0.0325 -0.0098 -0.0629

JOB |

Energies

Energy Value Units
SCF Done: -579.615996041 Eh
Zero-point correction 0.269072 Eh
Thermal correction to Energy 0.282447 Eh
Thermal correction to Enthalpy 0.283391 Eh
Thermal correction to Gibbs Free Energy 0.227616 Eh
Sum of electronic and zero-point Energies -579.346924 Eh
Sum of electronic and thermal Energies -579.333549 Eh
Sum of electronic and thermal Enthalpies -579.332605 Eh
Sum of electronic and thermal Free Energies -579.388380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 -0.0665 0.0325 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0542 -82.9952 -78.6859 -0.4545 0.4475 0.1781

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