GENERAL INFO

Title: 000177868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 N 4 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: -1239.10853535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0891 -3.7701 0.7396 9.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2947 -150.7727 -147.9720 7.8525 4.2292 1.0100

JOB |

Energies

Energy Value Units
SCF Done: -1239.10852550 Eh
Zero-point correction 0.325142 Eh
Thermal correction to Energy 0.348781 Eh
Thermal correction to Enthalpy 0.349725 Eh
Thermal correction to Gibbs Free Energy 0.270939 Eh
Sum of electronic and zero-point Energies -1238.783384 Eh
Sum of electronic and thermal Energies -1238.759745 Eh
Sum of electronic and thermal Enthalpies -1238.758800 Eh
Sum of electronic and thermal Free Energies -1238.837586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0992 3.7719 0.5929 9.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1950 -150.8731 -147.9843 8.2643 -4.2390 -0.9350

Report data Creative Commons License
This HTML file Creative Commons License