GENERAL INFO

Title: 000133318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 F 1 N 2 O 17 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: -2753.51194441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9942 -4.5384 3.0050 11.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9736 -217.5124 -231.0618 -2.7332 -28.0201 -12.6919

JOB |

Energies

Energy Value Units
SCF Done: -2753.51181394 Eh
Zero-point correction 0.421543 Eh
Thermal correction to Energy 0.459589 Eh
Thermal correction to Enthalpy 0.460533 Eh
Thermal correction to Gibbs Free Energy 0.350036 Eh
Sum of electronic and zero-point Energies -2753.090271 Eh
Sum of electronic and thermal Energies -2753.052225 Eh
Sum of electronic and thermal Enthalpies -2753.051281 Eh
Sum of electronic and thermal Free Energies -2753.161778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6127 -5.2140 3.1507 11.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2841 -221.9408 -229.7804 -10.7130 -26.7453 -17.4730

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