GENERAL INFO

Title: 000256589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2F2N2O4
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: -838.792023555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -4.8297 -0.2229 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7556 -75.4301 -77.6257 0.7760 -0.7112 0.7333

JOB |

Energies

Energy Value Units
SCF Done: -838.792026725 Eh
Zero-point correction 0.083669 Eh
Thermal correction to Energy 0.095487 Eh
Thermal correction to Enthalpy 0.096431 Eh
Thermal correction to Gibbs Free Energy 0.043665 Eh
Sum of electronic and zero-point Energies -838.708358 Eh
Sum of electronic and thermal Energies -838.696540 Eh
Sum of electronic and thermal Enthalpies -838.695596 Eh
Sum of electronic and thermal Free Energies -838.748361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 4.8290 0.1088 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6580 -75.1953 -77.6876 -1.5116 1.0952 0.7926

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