GENERAL INFO

Title: 000125643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 F 1 N 2 O 16 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: -2678.36853980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6152 3.1643 -4.3323 5.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0568 -248.2770 -266.7888 0.4250 0.2972 19.0984

JOB |

Energies

Energy Value Units
SCF Done: -2678.36840900 Eh
Zero-point correction 0.420135 Eh
Thermal correction to Energy 0.456954 Eh
Thermal correction to Enthalpy 0.457899 Eh
Thermal correction to Gibbs Free Energy 0.349217 Eh
Sum of electronic and zero-point Energies -2677.948274 Eh
Sum of electronic and thermal Energies -2677.911455 Eh
Sum of electronic and thermal Enthalpies -2677.910510 Eh
Sum of electronic and thermal Free Energies -2678.019192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2438 -4.3783 -2.6800 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6905 -260.7551 -251.5356 -4.4505 -5.3781 -19.6471

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