GENERAL INFO

Title: 000191821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 F 1 N 2 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: -2635.55700081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7674 0.2117 -4.3146 7.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8695 -179.5540 -215.7895 -2.6414 -5.7865 -7.7470

JOB |

Energies

Energy Value Units
SCF Done: -2635.55687208 Eh
Zero-point correction 0.273608 Eh
Thermal correction to Energy 0.303611 Eh
Thermal correction to Enthalpy 0.304555 Eh
Thermal correction to Gibbs Free Energy 0.212886 Eh
Sum of electronic and zero-point Energies -2635.283264 Eh
Sum of electronic and thermal Energies -2635.253261 Eh
Sum of electronic and thermal Enthalpies -2635.252317 Eh
Sum of electronic and thermal Free Energies -2635.343986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4339 -6.3450 -3.1012 7.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3002 -201.4871 -212.1851 1.9574 -13.2945 5.4922

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