GENERAL INFO

Title: 000156421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 2 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: -873.230030405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2098 -0.2037 -3.0868 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7145 -119.3129 -109.5876 5.9093 3.3128 6.4394

JOB |

Energies

Energy Value Units
SCF Done: -873.230050647 Eh
Zero-point correction 0.289232 Eh
Thermal correction to Energy 0.307241 Eh
Thermal correction to Enthalpy 0.308185 Eh
Thermal correction to Gibbs Free Energy 0.240034 Eh
Sum of electronic and zero-point Energies -872.940819 Eh
Sum of electronic and thermal Energies -872.922810 Eh
Sum of electronic and thermal Enthalpies -872.921866 Eh
Sum of electronic and thermal Free Energies -872.990017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 0.4708 -2.9982 3.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6627 -119.0487 -109.9319 5.0991 -3.5513 -7.2337

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