GENERAL INFO

Title: 000266748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.437343460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2893 2.2166 -0.4453 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6176 -69.1850 -81.5112 0.9646 1.3988 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -578.437328078 Eh
Zero-point correction 0.244660 Eh
Thermal correction to Energy 0.259106 Eh
Thermal correction to Enthalpy 0.260050 Eh
Thermal correction to Gibbs Free Energy 0.202134 Eh
Sum of electronic and zero-point Energies -578.192668 Eh
Sum of electronic and thermal Energies -578.178222 Eh
Sum of electronic and thermal Enthalpies -578.177278 Eh
Sum of electronic and thermal Free Energies -578.235194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4909 2.1923 0.3833 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6359 -69.2055 -81.5801 -0.1155 1.5335 1.3929

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