GENERAL INFO

Title: 000187595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111440
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: -1277.07246806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 1.3031 5.4836 5.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8038 -120.3627 -145.3947 10.2723 -17.0499 2.1288

JOB |

Energies

Energy Value Units
SCF Done: -1277.07244089 Eh
Zero-point correction 0.169605 Eh
Thermal correction to Energy 0.188615 Eh
Thermal correction to Enthalpy 0.189559 Eh
Thermal correction to Gibbs Free Energy 0.119925 Eh
Sum of electronic and zero-point Energies -1276.902836 Eh
Sum of electronic and thermal Energies -1276.883826 Eh
Sum of electronic and thermal Enthalpies -1276.882882 Eh
Sum of electronic and thermal Free Energies -1276.952516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 5.1627 1.3169 5.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7255 -130.7668 -118.6185 19.5608 -9.1998 -4.3288

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