GENERAL INFO

Title: 000235531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FN2O2
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: -784.652306493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -2.0351 1.9632 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2260 -93.1926 -92.2841 5.2858 2.2220 -3.8148

JOB |

Energies

Energy Value Units
SCF Done: -784.652311102 Eh
Zero-point correction 0.204904 Eh
Thermal correction to Energy 0.219194 Eh
Thermal correction to Enthalpy 0.220138 Eh
Thermal correction to Gibbs Free Energy 0.163177 Eh
Sum of electronic and zero-point Energies -784.447407 Eh
Sum of electronic and thermal Energies -784.433117 Eh
Sum of electronic and thermal Enthalpies -784.432173 Eh
Sum of electronic and thermal Free Energies -784.489134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 2.0259 -1.9733 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2100 -93.4329 -92.2850 -5.1846 -2.3912 -3.7415

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