GENERAL INFO

Title: 000128418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 1 N 1
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: -658.620667475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8514 1.0257 0.0200 2.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6107 -89.4411 -84.3671 -0.8046 -1.4445 -3.7913

JOB |

Energies

Energy Value Units
SCF Done: -658.620624159 Eh
Zero-point correction 0.253398 Eh
Thermal correction to Energy 0.269268 Eh
Thermal correction to Enthalpy 0.270212 Eh
Thermal correction to Gibbs Free Energy 0.208453 Eh
Sum of electronic and zero-point Energies -658.367226 Eh
Sum of electronic and thermal Energies -658.351357 Eh
Sum of electronic and thermal Enthalpies -658.350412 Eh
Sum of electronic and thermal Free Energies -658.412171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8453 -0.1413 1.0264 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7443 -83.3355 -90.6348 1.3613 0.7623 -2.8120

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