GENERAL INFO

Title: 000101284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82825
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: -851.531881738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2813 4.2481 0.0026 6.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3126 -83.1624 -88.9253 3.7466 -0.0156 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -851.531882305 Eh
Zero-point correction 0.159569 Eh
Thermal correction to Energy 0.173575 Eh
Thermal correction to Enthalpy 0.174519 Eh
Thermal correction to Gibbs Free Energy 0.116734 Eh
Sum of electronic and zero-point Energies -851.372313 Eh
Sum of electronic and thermal Energies -851.358308 Eh
Sum of electronic and thermal Enthalpies -851.357363 Eh
Sum of electronic and thermal Free Energies -851.415148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2875 -4.2405 -0.0047 6.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2102 -83.5325 -88.9253 -3.9605 0.0132 -0.0024

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