GENERAL INFO

Title: 000032218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1014.12477070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 0.0262 -0.6650 2.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6336 -96.6207 -91.8812 -3.7048 -9.9829 2.1494

JOB |

Energies

Energy Value Units
SCF Done: -1014.12472464 Eh
Zero-point correction 0.179554 Eh
Thermal correction to Energy 0.196389 Eh
Thermal correction to Enthalpy 0.197333 Eh
Thermal correction to Gibbs Free Energy 0.131104 Eh
Sum of electronic and zero-point Energies -1013.945171 Eh
Sum of electronic and thermal Energies -1013.928335 Eh
Sum of electronic and thermal Enthalpies -1013.927391 Eh
Sum of electronic and thermal Free Energies -1013.993620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0237 -0.1458 0.5501 2.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6425 -94.7321 -92.6223 6.5230 -8.1939 -3.5741

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