GENERAL INFO

Title: 000266117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F3N3O2
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: -1115.50919147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 -1.6227 -4.2952 4.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6671 -149.3816 -123.6520 3.0373 -3.6791 -0.0715

JOB |

Energies

Energy Value Units
SCF Done: -1115.50921044 Eh
Zero-point correction 0.237838 Eh
Thermal correction to Energy 0.256931 Eh
Thermal correction to Enthalpy 0.257875 Eh
Thermal correction to Gibbs Free Energy 0.190071 Eh
Sum of electronic and zero-point Energies -1115.271372 Eh
Sum of electronic and thermal Energies -1115.252280 Eh
Sum of electronic and thermal Enthalpies -1115.251336 Eh
Sum of electronic and thermal Free Energies -1115.319139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4674 -1.9628 4.1412 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5687 -149.3078 -124.0500 -2.8627 -3.1022 -1.9531

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