GENERAL INFO

Title: prod4-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H9FN
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: -388.227677027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 -1.2809 -3.7423 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2058 -39.6536 -27.4483 0.2141 0.5241 -0.8690

JOB |

Energies

Energy Value Units
SCF Done: -388.227677027 Eh
Zero-point correction 0.142363 Eh
Thermal correction to Energy 0.151554 Eh
Thermal correction to Enthalpy 0.152499 Eh
Thermal correction to Gibbs Free Energy 0.106917 Eh
Sum of electronic and zero-point Energies -388.085314 Eh
Sum of electronic and thermal Energies -388.076123 Eh
Sum of electronic and thermal Enthalpies -388.075179 Eh
Sum of electronic and thermal Free Energies -388.120760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 -1.2809 -3.7423 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2058 -39.6536 -27.4483 0.2141 0.5241 -0.8690

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