GENERAL INFO

Title: 000059745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 Cl 2 F 1 N 4 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: -2041.03755461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7212 1.7322 -2.4103 4.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6175 -178.4036 -162.1869 -2.9994 1.8964 2.4346

JOB |

Energies

Energy Value Units
SCF Done: -2041.03758726 Eh
Zero-point correction 0.228652 Eh
Thermal correction to Energy 0.251043 Eh
Thermal correction to Enthalpy 0.251987 Eh
Thermal correction to Gibbs Free Energy 0.173013 Eh
Sum of electronic and zero-point Energies -2040.808936 Eh
Sum of electronic and thermal Energies -2040.786545 Eh
Sum of electronic and thermal Enthalpies -2040.785600 Eh
Sum of electronic and thermal Free Energies -2040.864574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 1.1085 -2.7777 4.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2013 -164.6919 -176.0071 0.0764 -3.3538 -6.1486

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