GENERAL INFO

Title: 000269656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F2NO
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: -637.996629243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 -2.9591 1.2234 3.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2916 -63.9654 -74.5919 -8.4508 3.6517 -2.6433

JOB |

Energies

Energy Value Units
SCF Done: -637.996596839 Eh
Zero-point correction 0.136477 Eh
Thermal correction to Energy 0.147130 Eh
Thermal correction to Enthalpy 0.148074 Eh
Thermal correction to Gibbs Free Energy 0.098386 Eh
Sum of electronic and zero-point Energies -637.860120 Eh
Sum of electronic and thermal Energies -637.849467 Eh
Sum of electronic and thermal Enthalpies -637.848523 Eh
Sum of electronic and thermal Free Energies -637.898211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2699 -2.0843 -2.4687 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9991 -69.0035 -71.5339 5.6978 5.7732 4.8952

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