GENERAL INFO

Title: 000255089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F7NO
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: -1212.23881415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2219 -0.4286 1.3826 4.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2421 -110.4258 -105.7405 -5.9014 2.1214 -0.5817

JOB |

Energies

Energy Value Units
SCF Done: -1212.23887869 Eh
Zero-point correction 0.148198 Eh
Thermal correction to Energy 0.165930 Eh
Thermal correction to Enthalpy 0.166874 Eh
Thermal correction to Gibbs Free Energy 0.098956 Eh
Sum of electronic and zero-point Energies -1212.090681 Eh
Sum of electronic and thermal Energies -1212.072949 Eh
Sum of electronic and thermal Enthalpies -1212.072005 Eh
Sum of electronic and thermal Free Energies -1212.139923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2586 0.4058 -1.2719 4.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7533 -109.0212 -107.3489 3.3736 5.1699 -2.0766

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