GENERAL INFO

Title: 000242732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8F5NO2
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: -1089.13461869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6161 0.6354 0.0010 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3065 -112.7224 -101.9311 12.0544 -0.0050 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1089.13461448 Eh
Zero-point correction 0.171201 Eh
Thermal correction to Energy 0.188559 Eh
Thermal correction to Enthalpy 0.189504 Eh
Thermal correction to Gibbs Free Energy 0.123627 Eh
Sum of electronic and zero-point Energies -1088.963413 Eh
Sum of electronic and thermal Energies -1088.946055 Eh
Sum of electronic and thermal Enthalpies -1088.945111 Eh
Sum of electronic and thermal Free Energies -1089.010987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6209 -0.5998 -0.0003 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4340 -112.9700 -101.9312 -11.6099 0.0014 -0.0004

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