GENERAL INFO

Title: 000116167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93617
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: -658.699123680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1301 0.6801 -0.7429 3.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7375 -79.6422 -92.9952 -2.5378 5.0047 -1.9688

JOB |

Energies

Energy Value Units
SCF Done: -658.699128368 Eh
Zero-point correction 0.258723 Eh
Thermal correction to Energy 0.272708 Eh
Thermal correction to Enthalpy 0.273652 Eh
Thermal correction to Gibbs Free Energy 0.217495 Eh
Sum of electronic and zero-point Energies -658.440405 Eh
Sum of electronic and thermal Energies -658.426420 Eh
Sum of electronic and thermal Enthalpies -658.425476 Eh
Sum of electronic and thermal Free Energies -658.481634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1327 0.7168 -0.6957 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4866 -79.5466 -93.1913 -2.3900 4.8739 -1.7230

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