GENERAL INFO

Title: 000191467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115292
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: -3107.04029472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1813 -3.1195 3.2045 6.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1943 -286.8931 -262.5883 -16.1240 -4.0766 -1.0952

JOB |

Energies

Energy Value Units
SCF Done: -3107.03997678 Eh
Zero-point correction 0.390157 Eh
Thermal correction to Energy 0.430169 Eh
Thermal correction to Enthalpy 0.431113 Eh
Thermal correction to Gibbs Free Energy 0.310888 Eh
Sum of electronic and zero-point Energies -3106.649820 Eh
Sum of electronic and thermal Energies -3106.609808 Eh
Sum of electronic and thermal Enthalpies -3106.608863 Eh
Sum of electronic and thermal Free Energies -3106.729089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6695 -4.4196 2.1232 6.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7843 -278.8572 -256.1741 -10.9762 -32.3395 -8.0268

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