GENERAL INFO

Title: 000158393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -911.354506313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 2.5183 -0.0030 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8826 -99.0769 -102.9514 10.7237 -0.0142 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -911.354507663 Eh
Zero-point correction 0.157918 Eh
Thermal correction to Energy 0.171666 Eh
Thermal correction to Enthalpy 0.172610 Eh
Thermal correction to Gibbs Free Energy 0.115884 Eh
Sum of electronic and zero-point Energies -911.196590 Eh
Sum of electronic and thermal Energies -911.182842 Eh
Sum of electronic and thermal Enthalpies -911.181898 Eh
Sum of electronic and thermal Free Energies -911.238624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7396 2.5273 0.0016 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6851 -98.8792 -102.9514 -10.6172 -0.0076 -0.0029

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