GENERAL INFO

Title: 000192235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114785
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: -2753.49516319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6005 -5.7469 -2.1809 6.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1088 -234.5118 -237.7983 23.8612 5.4419 -3.6017

JOB |

Energies

Energy Value Units
SCF Done: -2753.49504473 Eh
Zero-point correction 0.421528 Eh
Thermal correction to Energy 0.460239 Eh
Thermal correction to Enthalpy 0.461183 Eh
Thermal correction to Gibbs Free Energy 0.350213 Eh
Sum of electronic and zero-point Energies -2753.073516 Eh
Sum of electronic and thermal Energies -2753.034806 Eh
Sum of electronic and thermal Enthalpies -2753.033861 Eh
Sum of electronic and thermal Free Energies -2753.144832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -4.9091 -2.2414 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.0180 -225.0844 -236.3290 -12.9200 -0.2449 0.8214

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