GENERAL INFO

Title: 000129617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 6 N 2 O 1
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: -1435.99456480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2242 -6.1862 0.7884 8.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4357 -151.0760 -138.2921 13.1485 6.7296 -0.8716

JOB |

Energies

Energy Value Units
SCF Done: -1435.99453155 Eh
Zero-point correction 0.238015 Eh
Thermal correction to Energy 0.259074 Eh
Thermal correction to Enthalpy 0.260018 Eh
Thermal correction to Gibbs Free Energy 0.186545 Eh
Sum of electronic and zero-point Energies -1435.756516 Eh
Sum of electronic and thermal Energies -1435.735458 Eh
Sum of electronic and thermal Enthalpies -1435.734514 Eh
Sum of electronic and thermal Free Energies -1435.807987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8128 -3.7223 -1.6549 8.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6762 -142.1534 -139.7850 4.2940 12.4050 -1.7668

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