GENERAL INFO

Title: 000190685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 F 1 N 3 O 2
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: -1376.57445854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7722 1.0969 0.7129 1.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7055 -100.3895 -127.0643 -2.6702 -8.0471 -2.4522

JOB |

Energies

Energy Value Units
SCF Done: -1376.57438310 Eh
Zero-point correction 0.244571 Eh
Thermal correction to Energy 0.263952 Eh
Thermal correction to Enthalpy 0.264896 Eh
Thermal correction to Gibbs Free Energy 0.194504 Eh
Sum of electronic and zero-point Energies -1376.329812 Eh
Sum of electronic and thermal Energies -1376.310431 Eh
Sum of electronic and thermal Enthalpies -1376.309487 Eh
Sum of electronic and thermal Free Energies -1376.379879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9992 -0.7499 0.8632 1.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7944 -103.9925 -129.6489 1.6718 -2.1405 3.9450

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