GENERAL INFO

Title: 000076990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 F 1 O 4
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: -825.550367331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5822 -0.7177 -2.4891 3.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7126 -84.7904 -94.3197 6.0324 -2.8029 3.2489

JOB |

Energies

Energy Value Units
SCF Done: -825.550333922 Eh
Zero-point correction 0.200932 Eh
Thermal correction to Energy 0.215426 Eh
Thermal correction to Enthalpy 0.216370 Eh
Thermal correction to Gibbs Free Energy 0.156738 Eh
Sum of electronic and zero-point Energies -825.349402 Eh
Sum of electronic and thermal Energies -825.334908 Eh
Sum of electronic and thermal Enthalpies -825.333963 Eh
Sum of electronic and thermal Free Energies -825.393596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7108 0.0614 -2.4546 3.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5685 -81.6926 -94.8045 -0.4450 -3.8454 -0.1272

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