GENERAL INFO

Title: 000214734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23F3N2O2
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: -1371.87235674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7753 -2.9746 0.1662 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1565 -170.0996 -164.2506 -13.2808 -4.8610 -9.8028

JOB |

Energies

Energy Value Units
SCF Done: -1371.87241913 Eh
Zero-point correction 0.403594 Eh
Thermal correction to Energy 0.429218 Eh
Thermal correction to Enthalpy 0.430163 Eh
Thermal correction to Gibbs Free Energy 0.346331 Eh
Sum of electronic and zero-point Energies -1371.468825 Eh
Sum of electronic and thermal Energies -1371.443201 Eh
Sum of electronic and thermal Enthalpies -1371.442256 Eh
Sum of electronic and thermal Free Energies -1371.526088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1984 -2.8901 -1.0417 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9254 -164.6264 -157.7154 19.8043 -0.2354 0.0526

Report data Creative Commons License
This HTML file Creative Commons License