GENERAL INFO

Title: 000136289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 N 2 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: -743.138059820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 0.9775 -0.0056 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5955 -92.9814 -79.5741 8.5411 0.0250 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -743.138064992 Eh
Zero-point correction 0.144953 Eh
Thermal correction to Energy 0.156665 Eh
Thermal correction to Enthalpy 0.157609 Eh
Thermal correction to Gibbs Free Energy 0.106317 Eh
Sum of electronic and zero-point Energies -742.993112 Eh
Sum of electronic and thermal Energies -742.981400 Eh
Sum of electronic and thermal Enthalpies -742.980456 Eh
Sum of electronic and thermal Free Energies -743.031748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6421 -1.0089 0.0060 1.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4049 -93.2509 -79.5742 -8.2789 -0.0267 0.0012

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