GENERAL INFO

Title: 000223079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2ClFN2O4
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: -1199.01835752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7615 -3.7637 0.0024 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4950 -87.7925 -81.8851 -2.9579 0.0232 -0.0329

JOB |

Energies

Energy Value Units
SCF Done: -1199.01840089 Eh
Zero-point correction 0.082379 Eh
Thermal correction to Energy 0.092604 Eh
Thermal correction to Enthalpy 0.093548 Eh
Thermal correction to Gibbs Free Energy 0.045454 Eh
Sum of electronic and zero-point Energies -1198.936022 Eh
Sum of electronic and thermal Energies -1198.925797 Eh
Sum of electronic and thermal Enthalpies -1198.924853 Eh
Sum of electronic and thermal Free Energies -1198.972947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3206 -3.6056 -0.0024 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6934 -90.1400 -81.8849 5.2205 0.0271 0.0281

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