GENERAL INFO

Title: 000035293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 F 2 N 4
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: -1223.72555669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9409 -2.5472 -0.4484 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3474 -94.5221 -97.8433 -3.7371 -0.3730 0.4201

JOB |

Energies

Energy Value Units
SCF Done: -1223.72558034 Eh
Zero-point correction 0.133615 Eh
Thermal correction to Energy 0.146420 Eh
Thermal correction to Enthalpy 0.147364 Eh
Thermal correction to Gibbs Free Energy 0.092619 Eh
Sum of electronic and zero-point Energies -1223.591965 Eh
Sum of electronic and thermal Energies -1223.579160 Eh
Sum of electronic and thermal Enthalpies -1223.578216 Eh
Sum of electronic and thermal Free Energies -1223.632961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8747 -2.6594 -0.0073 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6089 -94.0139 -97.8875 2.2297 -0.0235 0.0694

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