GENERAL INFO

Title: 000057022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 2 N 1 O 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: -987.602504013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7246 -0.9314 -0.9244 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5901 -129.9954 -117.3655 11.2604 -5.3703 -3.9030

JOB |

Energies

Energy Value Units
SCF Done: -987.602477988 Eh
Zero-point correction 0.319815 Eh
Thermal correction to Energy 0.340450 Eh
Thermal correction to Enthalpy 0.341394 Eh
Thermal correction to Gibbs Free Energy 0.266118 Eh
Sum of electronic and zero-point Energies -987.282663 Eh
Sum of electronic and thermal Energies -987.262028 Eh
Sum of electronic and thermal Enthalpies -987.261084 Eh
Sum of electronic and thermal Free Energies -987.336360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8426 -0.5968 0.8417 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7473 -131.1887 -117.7021 -11.4426 -3.9625 5.3678

Report data Creative Commons License
This HTML file Creative Commons License