GENERAL INFO

Title: 000092451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -912.697972342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9657 -1.5061 -0.0161 4.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8709 -101.5878 -104.7708 0.9367 0.0390 0.0566

JOB |

Energies

Energy Value Units
SCF Done: -912.697971753 Eh
Zero-point correction 0.181908 Eh
Thermal correction to Energy 0.196437 Eh
Thermal correction to Enthalpy 0.197382 Eh
Thermal correction to Gibbs Free Energy 0.139154 Eh
Sum of electronic and zero-point Energies -912.516064 Eh
Sum of electronic and thermal Energies -912.501534 Eh
Sum of electronic and thermal Enthalpies -912.500590 Eh
Sum of electronic and thermal Free Energies -912.558818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9641 -1.5105 0.0001 4.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2469 -101.5763 -104.7714 0.8179 0.0229 0.0322

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