GENERAL INFO

Title: 000088811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -911.263773539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8918 1.6333 0.1125 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9823 -119.9781 -111.7047 9.1919 2.1880 -1.8544

JOB |

Energies

Energy Value Units
SCF Done: -911.263669318 Eh
Zero-point correction 0.293089 Eh
Thermal correction to Energy 0.311845 Eh
Thermal correction to Enthalpy 0.312789 Eh
Thermal correction to Gibbs Free Energy 0.244416 Eh
Sum of electronic and zero-point Energies -910.970580 Eh
Sum of electronic and thermal Energies -910.951824 Eh
Sum of electronic and thermal Enthalpies -910.950880 Eh
Sum of electronic and thermal Free Energies -911.019253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 -1.5318 -0.0203 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5178 -120.5101 -112.9186 -8.9857 -4.7696 -3.6737

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