GENERAL INFO

Title: 000276672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClF2N3O2
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: -1321.08135702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 0.2214 0.0568 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1158 -112.5358 -102.0148 0.5020 -0.4635 0.2123

JOB |

Energies

Energy Value Units
SCF Done: -1321.08137201 Eh
Zero-point correction 0.168331 Eh
Thermal correction to Energy 0.184475 Eh
Thermal correction to Enthalpy 0.185419 Eh
Thermal correction to Gibbs Free Energy 0.121729 Eh
Sum of electronic and zero-point Energies -1320.913041 Eh
Sum of electronic and thermal Energies -1320.896897 Eh
Sum of electronic and thermal Enthalpies -1320.895953 Eh
Sum of electronic and thermal Free Energies -1320.959643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2767 -0.3120 0.0692 1.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8117 -112.6954 -102.0225 1.1889 0.1676 -0.4123

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