GENERAL INFO

Title: 000115632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 3
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: -653.586989035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1688 2.4866 0.1452 2.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7801 -80.2891 -81.3456 12.3552 -0.5364 -1.2774

JOB |

Energies

Energy Value Units
SCF Done: -653.587019886 Eh
Zero-point correction 0.248054 Eh
Thermal correction to Energy 0.262491 Eh
Thermal correction to Enthalpy 0.263435 Eh
Thermal correction to Gibbs Free Energy 0.206385 Eh
Sum of electronic and zero-point Energies -653.338966 Eh
Sum of electronic and thermal Energies -653.324529 Eh
Sum of electronic and thermal Enthalpies -653.323585 Eh
Sum of electronic and thermal Free Energies -653.380635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 0.5378 2.4353 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2191 -80.3943 -82.0177 3.9000 11.1817 1.5446

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