GENERAL INFO

Title: 000191382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 3 N 2 O 2
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: -904.479337567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6608 2.7591 0.0030 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4992 -78.1931 -92.1240 3.8964 -0.0079 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -904.479344078 Eh
Zero-point correction 0.133492 Eh
Thermal correction to Energy 0.145472 Eh
Thermal correction to Enthalpy 0.146416 Eh
Thermal correction to Gibbs Free Energy 0.094929 Eh
Sum of electronic and zero-point Energies -904.345852 Eh
Sum of electronic and thermal Energies -904.333872 Eh
Sum of electronic and thermal Enthalpies -904.332928 Eh
Sum of electronic and thermal Free Energies -904.384415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6321 2.7865 -0.0065 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0635 -78.1232 -92.1242 -4.7793 -0.0085 0.0068

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