GENERAL INFO

Title: 000289074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F3NO3
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: -925.517841671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9151 -4.2229 -0.0041 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8757 -90.5894 -92.3697 3.8063 0.0020 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -925.517841642 Eh
Zero-point correction 0.141950 Eh
Thermal correction to Energy 0.156155 Eh
Thermal correction to Enthalpy 0.157100 Eh
Thermal correction to Gibbs Free Energy 0.098298 Eh
Sum of electronic and zero-point Energies -925.375891 Eh
Sum of electronic and thermal Energies -925.361686 Eh
Sum of electronic and thermal Enthalpies -925.360742 Eh
Sum of electronic and thermal Free Energies -925.419544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 4.2297 -0.0004 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3929 -90.7957 -92.3697 -4.2882 0.0012 -0.0031

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