GENERAL INFO

Title: 000195310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118642
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: -810.941426062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2148 -2.4177 0.4048 3.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3793 -118.3045 -103.3687 -7.2967 -4.1870 -3.1581

JOB |

Energies

Energy Value Units
SCF Done: -810.941416787 Eh
Zero-point correction 0.285045 Eh
Thermal correction to Energy 0.299934 Eh
Thermal correction to Enthalpy 0.300878 Eh
Thermal correction to Gibbs Free Energy 0.243134 Eh
Sum of electronic and zero-point Energies -810.656372 Eh
Sum of electronic and thermal Energies -810.641483 Eh
Sum of electronic and thermal Enthalpies -810.640538 Eh
Sum of electronic and thermal Free Energies -810.698282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6851 1.8886 0.3654 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5235 -114.3967 -103.4862 -8.2847 4.9130 2.3840

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