GENERAL INFO

Title: 000240630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149479
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: -653.568586250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 -2.7530 1.2283 3.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5041 -81.4508 -80.9157 1.7288 1.7100 -5.0528

JOB |

Energies

Energy Value Units
SCF Done: -653.568584238 Eh
Zero-point correction 0.247504 Eh
Thermal correction to Energy 0.263140 Eh
Thermal correction to Enthalpy 0.264084 Eh
Thermal correction to Gibbs Free Energy 0.203863 Eh
Sum of electronic and zero-point Energies -653.321081 Eh
Sum of electronic and thermal Energies -653.305444 Eh
Sum of electronic and thermal Enthalpies -653.304500 Eh
Sum of electronic and thermal Free Energies -653.364721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6553 -2.8430 -1.1362 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5135 -80.0893 -81.1540 -2.8064 2.3012 4.6899

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