GENERAL INFO

Title: 000122848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91748
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: -1246.06918213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8246 -5.8875 -0.9803 8.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4198 -145.3307 -142.1268 -1.8981 6.7334 -4.7525

JOB |

Energies

Energy Value Units
SCF Done: -1246.06917286 Eh
Zero-point correction 0.319850 Eh
Thermal correction to Energy 0.342050 Eh
Thermal correction to Enthalpy 0.342995 Eh
Thermal correction to Gibbs Free Energy 0.267253 Eh
Sum of electronic and zero-point Energies -1245.749323 Eh
Sum of electronic and thermal Energies -1245.727122 Eh
Sum of electronic and thermal Enthalpies -1245.726178 Eh
Sum of electronic and thermal Free Energies -1245.801920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7577 5.9445 -1.0305 8.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8236 -145.7216 -142.0113 -2.7589 -6.8290 4.5477

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