GENERAL INFO

Title: 000094198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -772.872659209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4297 -1.2902 -0.5355 4.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9119 -99.2385 -112.6356 7.0326 1.4792 4.6197

JOB |

Energies

Energy Value Units
SCF Done: -772.872614023 Eh
Zero-point correction 0.274237 Eh
Thermal correction to Energy 0.291125 Eh
Thermal correction to Enthalpy 0.292069 Eh
Thermal correction to Gibbs Free Energy 0.227815 Eh
Sum of electronic and zero-point Energies -772.598377 Eh
Sum of electronic and thermal Energies -772.581489 Eh
Sum of electronic and thermal Enthalpies -772.580545 Eh
Sum of electronic and thermal Free Energies -772.644799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4396 -1.3654 0.0130 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1389 -97.5422 -114.0800 -7.2348 -0.0785 -0.0488

Report data Creative Commons License
This HTML file Creative Commons License