GENERAL INFO

Title: 000261378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6F4N2O2
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: -1118.86543195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -2.0374 0.7865 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3028 -123.7036 -113.7998 6.5583 -3.5347 1.2708

JOB |

Energies

Energy Value Units
SCF Done: -1118.86542925 Eh
Zero-point correction 0.162368 Eh
Thermal correction to Energy 0.178801 Eh
Thermal correction to Enthalpy 0.179745 Eh
Thermal correction to Gibbs Free Energy 0.117142 Eh
Sum of electronic and zero-point Energies -1118.703062 Eh
Sum of electronic and thermal Energies -1118.686628 Eh
Sum of electronic and thermal Enthalpies -1118.685684 Eh
Sum of electronic and thermal Free Energies -1118.748287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 -1.9945 -0.8906 2.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3464 -123.5462 -113.9584 -6.3807 -3.8459 -1.7792

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