GENERAL INFO

Title: 000277138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19FN6O7
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: -1574.13870570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9152 1.1432 0.3045 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2445 -165.5567 -180.3918 9.9452 -11.1550 -5.0687

JOB |

Energies

Energy Value Units
SCF Done: -1574.13872669 Eh
Zero-point correction 0.360887 Eh
Thermal correction to Energy 0.390252 Eh
Thermal correction to Enthalpy 0.391196 Eh
Thermal correction to Gibbs Free Energy 0.296476 Eh
Sum of electronic and zero-point Energies -1573.777840 Eh
Sum of electronic and thermal Energies -1573.748475 Eh
Sum of electronic and thermal Enthalpies -1573.747530 Eh
Sum of electronic and thermal Free Energies -1573.842250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0383 0.6457 -0.0231 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7267 -166.9878 -178.9722 11.9211 -10.9591 -3.1493

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