GENERAL INFO

Title: 000019686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -810.955430444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9294 -1.4767 0.2250 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1096 -97.7439 -115.6878 -4.4033 -4.6863 -0.7484

JOB |

Energies

Energy Value Units
SCF Done: -810.955460422 Eh
Zero-point correction 0.284125 Eh
Thermal correction to Energy 0.299045 Eh
Thermal correction to Enthalpy 0.299989 Eh
Thermal correction to Gibbs Free Energy 0.242759 Eh
Sum of electronic and zero-point Energies -810.671335 Eh
Sum of electronic and thermal Energies -810.656415 Eh
Sum of electronic and thermal Enthalpies -810.655471 Eh
Sum of electronic and thermal Free Energies -810.712701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9951 -1.3371 0.2303 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8293 -97.5517 -115.6695 -3.9256 -4.6571 -0.3912

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