GENERAL INFO

Title: 000144926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 F 5 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: -971.261026084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2497 2.0494 -0.6266 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0719 -91.6473 -79.7150 -3.3596 0.0120 -0.6325

JOB |

Energies

Energy Value Units
SCF Done: -971.261025157 Eh
Zero-point correction 0.086057 Eh
Thermal correction to Energy 0.099593 Eh
Thermal correction to Enthalpy 0.100537 Eh
Thermal correction to Gibbs Free Energy 0.044981 Eh
Sum of electronic and zero-point Energies -971.174968 Eh
Sum of electronic and thermal Energies -971.161432 Eh
Sum of electronic and thermal Enthalpies -971.160488 Eh
Sum of electronic and thermal Free Energies -971.216045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -2.0448 -0.6668 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8875 -91.9052 -79.8698 -3.3484 -0.9339 0.0640

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