GENERAL INFO

Title: 000013449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 F 2 N 3 O 1
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: -1243.54796194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0334 -1.2314 1.2925 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9265 -106.1115 -90.7206 -3.8303 0.4586 -5.8175

JOB |

Energies

Energy Value Units
SCF Done: -1243.54792880 Eh
Zero-point correction 0.119586 Eh
Thermal correction to Energy 0.132395 Eh
Thermal correction to Enthalpy 0.133339 Eh
Thermal correction to Gibbs Free Energy 0.078287 Eh
Sum of electronic and zero-point Energies -1243.428343 Eh
Sum of electronic and thermal Energies -1243.415534 Eh
Sum of electronic and thermal Enthalpies -1243.414590 Eh
Sum of electronic and thermal Free Energies -1243.469642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0775 -1.0930 1.2435 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5408 -91.2932 -105.1336 1.2528 -4.1152 -7.1122

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