GENERAL INFO

Title: 000232147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClFN4O2
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: -1352.08685134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 0.5307 0.1800 0.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3730 -125.9339 -116.4110 -4.4529 -0.9683 -2.7531

JOB |

Energies

Energy Value Units
SCF Done: -1352.08686541 Eh
Zero-point correction 0.181299 Eh
Thermal correction to Energy 0.197544 Eh
Thermal correction to Enthalpy 0.198489 Eh
Thermal correction to Gibbs Free Energy 0.135149 Eh
Sum of electronic and zero-point Energies -1351.905567 Eh
Sum of electronic and thermal Energies -1351.889321 Eh
Sum of electronic and thermal Enthalpies -1351.888377 Eh
Sum of electronic and thermal Free Energies -1351.951716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -0.5593 -0.0183 0.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2445 -126.5653 -115.6621 4.5675 -0.0386 0.1442

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