GENERAL INFO

Title: 000092452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 1 N 3 O 3
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: -721.220242966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3353 1.8414 0.0182 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1668 -79.9889 -73.0588 -2.4364 0.0314 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -721.220252206 Eh
Zero-point correction 0.129723 Eh
Thermal correction to Energy 0.140660 Eh
Thermal correction to Enthalpy 0.141604 Eh
Thermal correction to Gibbs Free Energy 0.092479 Eh
Sum of electronic and zero-point Energies -721.090529 Eh
Sum of electronic and thermal Energies -721.079592 Eh
Sum of electronic and thermal Enthalpies -721.078648 Eh
Sum of electronic and thermal Free Energies -721.127773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 1.7720 -0.0010 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6132 -80.0695 -73.0593 -2.3436 0.0421 0.0480

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