GENERAL INFO

Title: 000253674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H2ClF9N4O3
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: -2183.70272510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8644 1.7153 -0.4615 3.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9799 -168.8402 -161.2245 9.0463 -2.1699 -2.7337

JOB |

Energies

Energy Value Units
SCF Done: -2183.70272458 Eh
Zero-point correction 0.133913 Eh
Thermal correction to Energy 0.159055 Eh
Thermal correction to Enthalpy 0.159999 Eh
Thermal correction to Gibbs Free Energy 0.074318 Eh
Sum of electronic and zero-point Energies -2183.568811 Eh
Sum of electronic and thermal Energies -2183.543670 Eh
Sum of electronic and thermal Enthalpies -2183.542726 Eh
Sum of electronic and thermal Free Energies -2183.628407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9069 1.6750 -0.3268 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9011 -169.2415 -161.7169 8.8461 -1.4232 -3.1620

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