GENERAL INFO

Title: 000230375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140856
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: -653.582974557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 -2.8568 0.2784 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8300 -79.3133 -89.3637 12.8941 -3.6460 -1.1835

JOB |

Energies

Energy Value Units
SCF Done: -653.582954822 Eh
Zero-point correction 0.248545 Eh
Thermal correction to Energy 0.263814 Eh
Thermal correction to Enthalpy 0.264758 Eh
Thermal correction to Gibbs Free Energy 0.205471 Eh
Sum of electronic and zero-point Energies -653.334410 Eh
Sum of electronic and thermal Energies -653.319141 Eh
Sum of electronic and thermal Enthalpies -653.318196 Eh
Sum of electronic and thermal Free Energies -653.377484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5967 -2.5415 1.3342 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7813 -82.4675 -86.7173 -12.1884 4.6048 -4.7034

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