GENERAL INFO

Title: 000251008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F3NO3
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: -887.455045222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0642 -3.1512 1.6050 6.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7263 -90.5147 -91.4956 -14.3508 -2.8992 5.8269

JOB |

Energies

Energy Value Units
SCF Done: -887.455032534 Eh
Zero-point correction 0.134565 Eh
Thermal correction to Energy 0.147859 Eh
Thermal correction to Enthalpy 0.148803 Eh
Thermal correction to Gibbs Free Energy 0.094284 Eh
Sum of electronic and zero-point Energies -887.320468 Eh
Sum of electronic and thermal Energies -887.307174 Eh
Sum of electronic and thermal Enthalpies -887.306230 Eh
Sum of electronic and thermal Free Energies -887.360748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5105 -2.4399 1.3538 6.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2150 -96.1037 -90.1847 -8.9216 -4.6268 4.4149

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