GENERAL INFO

Title: 000126199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 F 1 N 2 O 3
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: -1281.00752177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9735 4.0194 -1.3848 5.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8555 -103.5313 -104.8437 13.3103 3.2916 -3.6241

JOB |

Energies

Energy Value Units
SCF Done: -1281.00753376 Eh
Zero-point correction 0.193063 Eh
Thermal correction to Energy 0.209379 Eh
Thermal correction to Enthalpy 0.210324 Eh
Thermal correction to Gibbs Free Energy 0.144310 Eh
Sum of electronic and zero-point Energies -1280.814470 Eh
Sum of electronic and thermal Energies -1280.798154 Eh
Sum of electronic and thermal Enthalpies -1280.797210 Eh
Sum of electronic and thermal Free Energies -1280.863224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9461 3.9030 1.7320 5.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7898 -105.3110 -104.6661 -15.5981 3.5477 5.2223

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