GENERAL INFO

Title: 000034469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1323.33141127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2906 -1.9260 1.7842 3.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0881 -162.7890 -139.3861 -6.3666 3.5549 6.2383

JOB |

Energies

Energy Value Units
SCF Done: -1323.33134115 Eh
Zero-point correction 0.304542 Eh
Thermal correction to Energy 0.328949 Eh
Thermal correction to Enthalpy 0.329894 Eh
Thermal correction to Gibbs Free Energy 0.249144 Eh
Sum of electronic and zero-point Energies -1323.026799 Eh
Sum of electronic and thermal Energies -1323.002392 Eh
Sum of electronic and thermal Enthalpies -1323.001448 Eh
Sum of electronic and thermal Free Energies -1323.082197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3884 -2.5290 -0.1993 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4333 -157.7358 -144.0758 -6.9423 -1.4663 -11.8419

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