GENERAL INFO

Title: 000149762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 2 O 1
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: -792.363065225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 -0.3930 -0.0877 0.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9437 -68.6167 -82.1418 8.1375 -0.1868 0.5776

JOB |

Energies

Energy Value Units
SCF Done: -792.363057996 Eh
Zero-point correction 0.142224 Eh
Thermal correction to Energy 0.155044 Eh
Thermal correction to Enthalpy 0.155988 Eh
Thermal correction to Gibbs Free Energy 0.101155 Eh
Sum of electronic and zero-point Energies -792.220834 Eh
Sum of electronic and thermal Energies -792.208014 Eh
Sum of electronic and thermal Enthalpies -792.207070 Eh
Sum of electronic and thermal Free Energies -792.261903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 0.3958 -0.0771 0.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9330 -68.5442 -82.1427 8.0964 -0.3841 0.1292

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