GENERAL INFO

Title: 000263579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5F2NO3
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: -977.278204398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 3.1327 0.0013 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3924 -111.5302 -105.1821 1.7034 -0.0084 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -977.278204244 Eh
Zero-point correction 0.150860 Eh
Thermal correction to Energy 0.165222 Eh
Thermal correction to Enthalpy 0.166167 Eh
Thermal correction to Gibbs Free Energy 0.108724 Eh
Sum of electronic and zero-point Energies -977.127344 Eh
Sum of electronic and thermal Energies -977.112982 Eh
Sum of electronic and thermal Enthalpies -977.112038 Eh
Sum of electronic and thermal Free Energies -977.169480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7893 3.1392 0.0013 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2064 -111.6373 -105.1821 1.6808 -0.0084 0.0001

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