GENERAL INFO

Title: 000004796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 F 2 N 5 O 12 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: -2826.33293064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 -0.0250 -0.2386 0.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8739 -210.5425 -218.6120 -6.5751 -10.6894 -0.5678

JOB |

Energies

Energy Value Units
SCF Done: -2826.33285447 Eh
Zero-point correction 0.316852 Eh
Thermal correction to Energy 0.351681 Eh
Thermal correction to Enthalpy 0.352625 Eh
Thermal correction to Gibbs Free Energy 0.246642 Eh
Sum of electronic and zero-point Energies -2826.016003 Eh
Sum of electronic and thermal Energies -2825.981174 Eh
Sum of electronic and thermal Enthalpies -2825.980230 Eh
Sum of electronic and thermal Free Energies -2826.086212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 0.1850 -0.1389 0.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8337 -204.2177 -215.6356 -9.2236 -9.9108 2.0921

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