GENERAL INFO

Title: 000130229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 2 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: -1246.05927425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2958 -4.5702 -0.4182 8.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9303 -150.0599 -139.3261 -12.0862 4.1965 -4.0719

JOB |

Energies

Energy Value Units
SCF Done: -1246.05930084 Eh
Zero-point correction 0.316328 Eh
Thermal correction to Energy 0.339925 Eh
Thermal correction to Enthalpy 0.340869 Eh
Thermal correction to Gibbs Free Energy 0.262102 Eh
Sum of electronic and zero-point Energies -1245.742972 Eh
Sum of electronic and thermal Energies -1245.719376 Eh
Sum of electronic and thermal Enthalpies -1245.718432 Eh
Sum of electronic and thermal Free Energies -1245.797199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1739 4.7122 0.7848 8.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4937 -149.8785 -140.8772 13.0506 -2.2599 -4.9327

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