GENERAL INFO

Title: 000148077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 2 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: -1340.63413601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2876 3.7750 -0.5684 6.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5436 -147.2270 -153.5748 -0.7401 -8.7000 4.8616

JOB |

Energies

Energy Value Units
SCF Done: -1340.63411672 Eh
Zero-point correction 0.364674 Eh
Thermal correction to Energy 0.389616 Eh
Thermal correction to Enthalpy 0.390560 Eh
Thermal correction to Gibbs Free Energy 0.309476 Eh
Sum of electronic and zero-point Energies -1340.269443 Eh
Sum of electronic and thermal Energies -1340.244501 Eh
Sum of electronic and thermal Enthalpies -1340.243557 Eh
Sum of electronic and thermal Free Energies -1340.324641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2409 3.8138 0.7229 6.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3825 -147.1897 -153.1393 1.2131 -8.3194 -4.8641

Report data Creative Commons License
This HTML file Creative Commons License