GENERAL INFO

Title: 000157386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -2674.81868171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9471 0.2867 -1.6830 5.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1113 -209.5973 -202.1007 21.8299 -8.3531 -8.7330

JOB |

Energies

Energy Value Units
SCF Done: -2674.81861780 Eh
Zero-point correction 0.300781 Eh
Thermal correction to Energy 0.334134 Eh
Thermal correction to Enthalpy 0.335078 Eh
Thermal correction to Gibbs Free Energy 0.234169 Eh
Sum of electronic and zero-point Energies -2674.517837 Eh
Sum of electronic and thermal Energies -2674.484483 Eh
Sum of electronic and thermal Enthalpies -2674.483539 Eh
Sum of electronic and thermal Free Energies -2674.584449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7792 1.4717 1.5433 5.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0097 -198.9422 -203.4978 -18.9134 -4.6570 10.0877

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