GENERAL INFO

Title: 000191466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 5 O 14 P 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: -3107.05127081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3715 -0.6140 0.4480 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6953 -255.4306 -268.8765 7.5040 5.0487 -14.8617

JOB |

Energies

Energy Value Units
SCF Done: -3107.05140684 Eh
Zero-point correction 0.391621 Eh
Thermal correction to Energy 0.430787 Eh
Thermal correction to Enthalpy 0.431732 Eh
Thermal correction to Gibbs Free Energy 0.319460 Eh
Sum of electronic and zero-point Energies -3106.659786 Eh
Sum of electronic and thermal Energies -3106.620619 Eh
Sum of electronic and thermal Enthalpies -3106.619675 Eh
Sum of electronic and thermal Free Energies -3106.731947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4089 0.1808 0.2414 6.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9127 -260.6041 -262.4289 7.4818 4.2919 -16.3270

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