GENERAL INFO

Title: 000100536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 3 N 4 O 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: -1098.04209899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 1.3660 -0.1356 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6142 -121.3796 -125.6159 -20.7964 -2.8935 -0.5490

JOB |

Energies

Energy Value Units
SCF Done: -1098.04201380 Eh
Zero-point correction 0.291613 Eh
Thermal correction to Energy 0.313294 Eh
Thermal correction to Enthalpy 0.314239 Eh
Thermal correction to Gibbs Free Energy 0.238266 Eh
Sum of electronic and zero-point Energies -1097.750401 Eh
Sum of electronic and thermal Energies -1097.728719 Eh
Sum of electronic and thermal Enthalpies -1097.727775 Eh
Sum of electronic and thermal Free Energies -1097.803748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8954 1.4952 0.0803 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3527 -118.5854 -125.3558 19.4092 -0.8282 -0.7044

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