GENERAL INFO

Title: 000299475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19FN4O4
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: -1581.67840146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8213 3.0105 -1.2783 9.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6922 -192.8906 -184.7982 -1.5707 6.8140 -5.4826

JOB |

Energies

Energy Value Units
SCF Done: -1581.67837688 Eh
Zero-point correction 0.389116 Eh
Thermal correction to Energy 0.417207 Eh
Thermal correction to Enthalpy 0.418151 Eh
Thermal correction to Gibbs Free Energy 0.327440 Eh
Sum of electronic and zero-point Energies -1581.289261 Eh
Sum of electronic and thermal Energies -1581.261170 Eh
Sum of electronic and thermal Enthalpies -1581.260226 Eh
Sum of electronic and thermal Free Energies -1581.350937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1364 2.2330 0.2372 9.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9685 -188.6578 -188.4518 4.8530 1.0803 -7.3293

Report data Creative Commons License
This HTML file Creative Commons License