GENERAL INFO

Title: 000296554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F3NO2
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: -927.641896988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0366 3.1219 -0.0142 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8483 -83.9977 -100.0845 -19.3746 0.0699 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -927.641870561 Eh
Zero-point correction 0.170155 Eh
Thermal correction to Energy 0.184489 Eh
Thermal correction to Enthalpy 0.185433 Eh
Thermal correction to Gibbs Free Energy 0.129395 Eh
Sum of electronic and zero-point Energies -927.471715 Eh
Sum of electronic and thermal Energies -927.457382 Eh
Sum of electronic and thermal Enthalpies -927.456438 Eh
Sum of electronic and thermal Free Energies -927.512475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2378 -3.0477 0.0050 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5533 -81.6472 -100.0839 17.7888 -0.0069 -0.0232

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