GENERAL INFO

Title: 000116543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 1 N 3 O 3
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: -995.980312224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3403 1.7057 -1.8537 5.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0719 -124.7159 -122.8889 7.3640 -5.4636 -3.7308

JOB |

Energies

Energy Value Units
SCF Done: -995.980392213 Eh
Zero-point correction 0.325623 Eh
Thermal correction to Energy 0.346743 Eh
Thermal correction to Enthalpy 0.347687 Eh
Thermal correction to Gibbs Free Energy 0.272374 Eh
Sum of electronic and zero-point Energies -995.654769 Eh
Sum of electronic and thermal Energies -995.633649 Eh
Sum of electronic and thermal Enthalpies -995.632705 Eh
Sum of electronic and thermal Free Energies -995.708018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2967 1.7527 1.9103 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0936 -125.2240 -122.7600 -7.9462 -6.0870 3.5224

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