GENERAL INFO

Title: 000088248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -779.914472725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5666 -1.1182 -0.0021 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5954 -73.4708 -84.6780 14.8953 -0.0057 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -779.914471923 Eh
Zero-point correction 0.129467 Eh
Thermal correction to Energy 0.140958 Eh
Thermal correction to Enthalpy 0.141902 Eh
Thermal correction to Gibbs Free Energy 0.090429 Eh
Sum of electronic and zero-point Energies -779.785005 Eh
Sum of electronic and thermal Energies -779.773514 Eh
Sum of electronic and thermal Enthalpies -779.772570 Eh
Sum of electronic and thermal Free Energies -779.824043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 1.1106 0.0021 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4357 -73.5806 -84.6780 -15.0978 0.0056 0.0005

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