GENERAL INFO

Title: 000269597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FN4O6
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: -1462.00979591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5576 -7.9355 3.9435 9.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9492 -197.7930 -174.7830 11.9001 -1.2105 -2.0911

JOB |

Energies

Energy Value Units
SCF Done: -1462.00973981 Eh
Zero-point correction 0.293432 Eh
Thermal correction to Energy 0.318001 Eh
Thermal correction to Enthalpy 0.318945 Eh
Thermal correction to Gibbs Free Energy 0.232901 Eh
Sum of electronic and zero-point Energies -1461.716308 Eh
Sum of electronic and thermal Energies -1461.691739 Eh
Sum of electronic and thermal Enthalpies -1461.690795 Eh
Sum of electronic and thermal Free Energies -1461.776839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5258 -7.6949 -4.4206 9.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3355 -198.7123 -174.3176 -11.2319 -0.5305 2.5549

Report data Creative Commons License
This HTML file Creative Commons License