GENERAL INFO

Title: 000176752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 3 N 3 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: -961.866768823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1034 2.9215 3.5888 4.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3355 -106.6938 -103.0093 12.9936 13.9767 3.9213

JOB |

Energies

Energy Value Units
SCF Done: -961.866767004 Eh
Zero-point correction 0.177913 Eh
Thermal correction to Energy 0.193324 Eh
Thermal correction to Enthalpy 0.194268 Eh
Thermal correction to Gibbs Free Energy 0.134071 Eh
Sum of electronic and zero-point Energies -961.688854 Eh
Sum of electronic and thermal Energies -961.673443 Eh
Sum of electronic and thermal Enthalpies -961.672499 Eh
Sum of electronic and thermal Free Energies -961.732696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3738 -4.1006 1.9818 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2491 -101.4089 -104.7984 17.1540 -8.8486 -6.2460

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