GENERAL INFO

Title: 000145906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 F 1 N 4 O 4
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.69436443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0435 7.0283 0.1718 26.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0831 -167.0935 -148.0444 17.5966 3.9143 -2.0827

JOB |

Energies

Energy Value Units
SCF Done: -1238.69438053 Eh
Zero-point correction 0.325519 Eh
Thermal correction to Energy 0.349185 Eh
Thermal correction to Enthalpy 0.350130 Eh
Thermal correction to Gibbs Free Energy 0.271205 Eh
Sum of electronic and zero-point Energies -1238.368862 Eh
Sum of electronic and thermal Energies -1238.345195 Eh
Sum of electronic and thermal Enthalpies -1238.344251 Eh
Sum of electronic and thermal Free Energies -1238.423176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.6948 7.7012 -1.0348 26.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.4699 -168.4844 -148.4285 -22.1181 8.6884 3.1015

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