GENERAL INFO

Title: 000185236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 1 N 3 O 3
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: -1186.17694221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1407 7.4645 -1.7950 9.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5940 -143.6405 -144.4206 -4.7917 -7.7992 0.4332

JOB |

Energies

Energy Value Units
SCF Done: -1186.17696472 Eh
Zero-point correction 0.355768 Eh
Thermal correction to Energy 0.378444 Eh
Thermal correction to Enthalpy 0.379389 Eh
Thermal correction to Gibbs Free Energy 0.303099 Eh
Sum of electronic and zero-point Energies -1185.821197 Eh
Sum of electronic and thermal Energies -1185.798520 Eh
Sum of electronic and thermal Enthalpies -1185.797576 Eh
Sum of electronic and thermal Free Energies -1185.873866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0470 7.4470 2.1068 9.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3081 -144.0441 -144.8949 6.3915 -7.2904 -0.5920

Report data Creative Commons License
This HTML file Creative Commons License