GENERAL INFO

Title: 000187596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 F 5 N 1 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: -1277.08722841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4169 -0.0186 -1.8599 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2914 -132.2729 -113.7763 0.1382 -3.2529 0.0564

JOB |

Energies

Energy Value Units
SCF Done: -1277.08722319 Eh
Zero-point correction 0.169854 Eh
Thermal correction to Energy 0.188888 Eh
Thermal correction to Enthalpy 0.189833 Eh
Thermal correction to Gibbs Free Energy 0.119358 Eh
Sum of electronic and zero-point Energies -1276.917370 Eh
Sum of electronic and thermal Energies -1276.898335 Eh
Sum of electronic and thermal Enthalpies -1276.897391 Eh
Sum of electronic and thermal Free Energies -1276.967866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3976 -0.0020 -1.9052 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0039 -132.2726 -113.6305 0.0460 -2.4959 -0.0308

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