GENERAL INFO

Title: 000162723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 F 3 N 4 O 6
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: -2386.31178424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 1.5634 -0.7908 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7589 -190.2364 -175.0053 10.7617 -3.6550 7.2935

JOB |

Energies

Energy Value Units
SCF Done: -2386.31180339 Eh
Zero-point correction 0.180981 Eh
Thermal correction to Energy 0.205783 Eh
Thermal correction to Enthalpy 0.206727 Eh
Thermal correction to Gibbs Free Energy 0.122602 Eh
Sum of electronic and zero-point Energies -2386.130823 Eh
Sum of electronic and thermal Energies -2386.106020 Eh
Sum of electronic and thermal Enthalpies -2386.105076 Eh
Sum of electronic and thermal Free Energies -2386.189202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5206 1.5665 -0.4439 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5234 -188.8097 -174.6228 -9.1782 3.6212 6.5392

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