GENERAL INFO

Title: 000251286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155149
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: -653.562895478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -0.1917 -1.8307 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9087 -87.6773 -80.0180 -1.4893 0.3154 0.5246

JOB |

Energies

Energy Value Units
SCF Done: -653.562890073 Eh
Zero-point correction 0.248925 Eh
Thermal correction to Energy 0.262933 Eh
Thermal correction to Enthalpy 0.263877 Eh
Thermal correction to Gibbs Free Energy 0.208550 Eh
Sum of electronic and zero-point Energies -653.313965 Eh
Sum of electronic and thermal Energies -653.299957 Eh
Sum of electronic and thermal Enthalpies -653.299013 Eh
Sum of electronic and thermal Free Energies -653.354340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8012 -0.2170 1.8224 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3770 -87.7004 -79.9558 1.3337 0.0492 -0.5654

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