GENERAL INFO

Title: 000122615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 5 O 11 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: -2612.82010834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5635 3.2944 3.4954 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4686 -178.0842 -199.9723 1.7920 6.3685 23.7356

JOB |

Energies

Energy Value Units
SCF Done: -2612.82001850 Eh
Zero-point correction 0.294404 Eh
Thermal correction to Energy 0.325969 Eh
Thermal correction to Enthalpy 0.326913 Eh
Thermal correction to Gibbs Free Energy 0.230282 Eh
Sum of electronic and zero-point Energies -2612.525615 Eh
Sum of electronic and thermal Energies -2612.494050 Eh
Sum of electronic and thermal Enthalpies -2612.493106 Eh
Sum of electronic and thermal Free Energies -2612.589737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7528 2.4596 3.9055 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1739 -186.8890 -191.3767 1.9064 8.5611 25.7637

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