GENERAL INFO

Title: 000245500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152394
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: -977.267425276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1815 4.1822 -0.0004 6.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8837 -107.8122 -105.3076 5.6406 0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -977.267425626 Eh
Zero-point correction 0.150453 Eh
Thermal correction to Energy 0.163969 Eh
Thermal correction to Enthalpy 0.164913 Eh
Thermal correction to Gibbs Free Energy 0.109793 Eh
Sum of electronic and zero-point Energies -977.116973 Eh
Sum of electronic and thermal Energies -977.103457 Eh
Sum of electronic and thermal Enthalpies -977.102513 Eh
Sum of electronic and thermal Free Energies -977.157633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1784 -4.1861 0.0004 6.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3610 -107.8544 -105.3076 -5.8013 -0.0014 -0.0004

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