GENERAL INFO

Title: 000074437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 3 N 1 O 2
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: -851.547973941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5625 -3.6207 -0.9953 5.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8495 -82.6391 -88.7141 13.4696 6.8862 2.2636

JOB |

Energies

Energy Value Units
SCF Done: -851.547957590 Eh
Zero-point correction 0.158840 Eh
Thermal correction to Energy 0.172994 Eh
Thermal correction to Enthalpy 0.173938 Eh
Thermal correction to Gibbs Free Energy 0.114659 Eh
Sum of electronic and zero-point Energies -851.389118 Eh
Sum of electronic and thermal Energies -851.374964 Eh
Sum of electronic and thermal Enthalpies -851.374019 Eh
Sum of electronic and thermal Free Energies -851.433299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3664 3.9797 -0.1226 5.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5179 -80.7955 -89.4317 -14.8110 -2.4251 0.2661

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