GENERAL INFO

Title: 000227165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19FN4O6
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: -1427.69999816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4466 -5.0639 -0.6512 5.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5070 -165.6986 -162.5881 16.8206 7.8883 0.7343

JOB |

Energies

Energy Value Units
SCF Done: -1427.70002737 Eh
Zero-point correction 0.354596 Eh
Thermal correction to Energy 0.380833 Eh
Thermal correction to Enthalpy 0.381778 Eh
Thermal correction to Gibbs Free Energy 0.297598 Eh
Sum of electronic and zero-point Energies -1427.345432 Eh
Sum of electronic and thermal Energies -1427.319194 Eh
Sum of electronic and thermal Enthalpies -1427.318250 Eh
Sum of electronic and thermal Free Energies -1427.402429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -4.9325 0.1339 5.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6293 -180.2778 -162.6631 19.1031 5.1648 0.2169

Report data Creative Commons License
This HTML file Creative Commons License