GENERAL INFO

Title: 000264148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F6N2O2
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: -1242.37959769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 2.8347 0.0141 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4651 -105.3181 -115.7554 0.0138 7.2829 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1242.37959573 Eh
Zero-point correction 0.157312 Eh
Thermal correction to Energy 0.174721 Eh
Thermal correction to Enthalpy 0.175665 Eh
Thermal correction to Gibbs Free Energy 0.108872 Eh
Sum of electronic and zero-point Energies -1242.222284 Eh
Sum of electronic and thermal Energies -1242.204875 Eh
Sum of electronic and thermal Enthalpies -1242.203930 Eh
Sum of electronic and thermal Free Energies -1242.270724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 2.8347 -0.0142 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2352 -104.3069 -115.9853 -0.0104 7.6596 -0.0080

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