GENERAL INFO

Title: 000223002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.605274948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8212 0.7863 -3.3949 5.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2159 -81.2686 -87.2911 -7.6821 6.7678 1.5529

JOB |

Energies

Energy Value Units
SCF Done: -653.605271379 Eh
Zero-point correction 0.248606 Eh
Thermal correction to Energy 0.262845 Eh
Thermal correction to Enthalpy 0.263789 Eh
Thermal correction to Gibbs Free Energy 0.207797 Eh
Sum of electronic and zero-point Energies -653.356666 Eh
Sum of electronic and thermal Energies -653.342426 Eh
Sum of electronic and thermal Enthalpies -653.341482 Eh
Sum of electronic and thermal Free Energies -653.397474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6376 -0.2805 3.7145 5.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3804 -81.7051 -89.2515 6.5870 -9.3864 1.1872

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