GENERAL INFO

Title: 000267827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3N2O2
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: -1137.57441434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2447 -2.8195 0.3142 5.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4947 -112.3962 -133.7082 -25.4366 2.4716 -2.4105

JOB |

Energies

Energy Value Units
SCF Done: -1137.57444027 Eh
Zero-point correction 0.256293 Eh
Thermal correction to Energy 0.275375 Eh
Thermal correction to Enthalpy 0.276319 Eh
Thermal correction to Gibbs Free Energy 0.207063 Eh
Sum of electronic and zero-point Energies -1137.318147 Eh
Sum of electronic and thermal Energies -1137.299065 Eh
Sum of electronic and thermal Enthalpies -1137.298121 Eh
Sum of electronic and thermal Free Energies -1137.367378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2838 2.7636 -0.0182 5.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0338 -113.1942 -133.9696 -25.9009 -0.0267 -0.0197

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