GENERAL INFO

Title: 000267978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO2
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: -851.558999735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6089 0.7154 -0.2308 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0123 -79.5980 -89.0041 -17.7773 -5.9974 1.7017

JOB |

Energies

Energy Value Units
SCF Done: -851.558996881 Eh
Zero-point correction 0.159573 Eh
Thermal correction to Energy 0.173912 Eh
Thermal correction to Enthalpy 0.174856 Eh
Thermal correction to Gibbs Free Energy 0.115256 Eh
Sum of electronic and zero-point Energies -851.399424 Eh
Sum of electronic and thermal Energies -851.385085 Eh
Sum of electronic and thermal Enthalpies -851.384141 Eh
Sum of electronic and thermal Free Energies -851.443741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5996 -0.7958 -0.1119 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -78.0297 -89.0124 -18.5845 0.3978 0.1325

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