GENERAL INFO

Title: 000178151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 5 O 11 P 1
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: -2199.10735259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2981 -14.2311 5.4786 15.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3613 -230.0843 -199.5890 -7.1835 5.5114 -6.9093

JOB |

Energies

Energy Value Units
SCF Done: -2199.10741133 Eh
Zero-point correction 0.376960 Eh
Thermal correction to Energy 0.411179 Eh
Thermal correction to Enthalpy 0.412123 Eh
Thermal correction to Gibbs Free Energy 0.309762 Eh
Sum of electronic and zero-point Energies -2198.730451 Eh
Sum of electronic and thermal Energies -2198.696232 Eh
Sum of electronic and thermal Enthalpies -2198.695288 Eh
Sum of electronic and thermal Free Energies -2198.797649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1092 13.1938 -3.6312 15.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9480 -210.5695 -218.1418 -14.2830 4.8403 15.4780

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