GENERAL INFO

Title: 000260341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159577
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: -977.272110061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 -0.2340 0.0008 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0540 -121.1169 -105.2548 8.6113 0.0015 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -977.272090434 Eh
Zero-point correction 0.150688 Eh
Thermal correction to Energy 0.164132 Eh
Thermal correction to Enthalpy 0.165076 Eh
Thermal correction to Gibbs Free Energy 0.110251 Eh
Sum of electronic and zero-point Energies -977.121403 Eh
Sum of electronic and thermal Energies -977.107958 Eh
Sum of electronic and thermal Enthalpies -977.107014 Eh
Sum of electronic and thermal Free Energies -977.161839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 -0.2106 0.0008 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7331 -120.3900 -105.2547 8.8429 0.0016 -0.0010

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