GENERAL INFO

Title: 000122796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91772
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: -1246.07669568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4305 5.1930 0.6232 7.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6274 -145.2939 -140.4013 -10.8492 5.4885 -3.7132

JOB |

Energies

Energy Value Units
SCF Done: -1246.07664058 Eh
Zero-point correction 0.318791 Eh
Thermal correction to Energy 0.341801 Eh
Thermal correction to Enthalpy 0.342745 Eh
Thermal correction to Gibbs Free Energy 0.264403 Eh
Sum of electronic and zero-point Energies -1245.757849 Eh
Sum of electronic and thermal Energies -1245.734840 Eh
Sum of electronic and thermal Enthalpies -1245.733895 Eh
Sum of electronic and thermal Free Energies -1245.812238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4498 5.1385 -0.8601 7.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2756 -145.2544 -141.0260 11.7864 4.7135 4.0135

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