GENERAL INFO

Title: 000200350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 3 N 3 O 2 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: -1419.13286646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -1.2660 3.6797 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6920 -114.7941 -139.2285 15.4695 13.1680 -3.1937

JOB |

Energies

Energy Value Units
SCF Done: -1419.13293052 Eh
Zero-point correction 0.240948 Eh
Thermal correction to Energy 0.262021 Eh
Thermal correction to Enthalpy 0.262965 Eh
Thermal correction to Gibbs Free Energy 0.187411 Eh
Sum of electronic and zero-point Energies -1418.891983 Eh
Sum of electronic and thermal Energies -1418.870909 Eh
Sum of electronic and thermal Enthalpies -1418.869965 Eh
Sum of electronic and thermal Free Energies -1418.945519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 -1.2801 3.6820 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2093 -116.2646 -138.4924 16.5204 12.3048 -4.3070

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