GENERAL INFO

Title: 000001459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 2 O 10 P 2
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: -1993.21916177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4617 4.8195 -4.6662 6.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3024 -154.5960 -168.9094 -11.1489 14.4704 -13.6589

JOB |

Energies

Energy Value Units
SCF Done: -1993.21898005 Eh
Zero-point correction 0.246754 Eh
Thermal correction to Energy 0.271456 Eh
Thermal correction to Enthalpy 0.272400 Eh
Thermal correction to Gibbs Free Energy 0.189419 Eh
Sum of electronic and zero-point Energies -1992.972226 Eh
Sum of electronic and thermal Energies -1992.947524 Eh
Sum of electronic and thermal Enthalpies -1992.946580 Eh
Sum of electronic and thermal Free Energies -1993.029561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 6.4501 -2.3474 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1158 -139.8074 -175.4357 -13.9444 9.1328 -7.0985

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