GENERAL INFO

Title: 000043120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 1 N 3 O 1
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: -843.229163980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4741 -2.0131 -2.3419 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0139 -101.6808 -105.7946 6.6152 2.8514 -1.0992

JOB |

Energies

Energy Value Units
SCF Done: -843.229154506 Eh
Zero-point correction 0.273065 Eh
Thermal correction to Energy 0.290383 Eh
Thermal correction to Enthalpy 0.291328 Eh
Thermal correction to Gibbs Free Energy 0.224568 Eh
Sum of electronic and zero-point Energies -842.956090 Eh
Sum of electronic and thermal Energies -842.938771 Eh
Sum of electronic and thermal Enthalpies -842.937827 Eh
Sum of electronic and thermal Free Energies -843.004587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1291 1.3251 1.2201 5.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9293 -105.2079 -104.9678 -3.9521 1.0254 -2.5226

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