GENERAL INFO

Title: prod4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H11FNO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -617.048844249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 0.9994 -0.1879 1.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1097 -60.4891 -28.3857 -0.8819 -3.7450 -8.9188

JOB |

Energies

Energy Value Units
SCF Done: -617.048844249 Eh
Zero-point correction 0.195410 Eh
Thermal correction to Energy 0.208135 Eh
Thermal correction to Enthalpy 0.209079 Eh
Thermal correction to Gibbs Free Energy 0.153725 Eh
Sum of electronic and zero-point Energies -616.853434 Eh
Sum of electronic and thermal Energies -616.840709 Eh
Sum of electronic and thermal Enthalpies -616.839765 Eh
Sum of electronic and thermal Free Energies -616.895119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 0.9994 -0.1879 1.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1097 -60.4891 -28.3857 -0.8819 -3.7450 -8.9188

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