GENERAL INFO

Title: 000183127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 F 3 N 4 O 4
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: -2237.29792615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3951 -1.1397 -0.8205 4.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3337 -183.6541 -163.8557 -7.7996 13.0529 6.0612

JOB |

Energies

Energy Value Units
SCF Done: -2237.29789291 Eh
Zero-point correction 0.195565 Eh
Thermal correction to Energy 0.218301 Eh
Thermal correction to Enthalpy 0.219245 Eh
Thermal correction to Gibbs Free Energy 0.141811 Eh
Sum of electronic and zero-point Energies -2237.102328 Eh
Sum of electronic and thermal Energies -2237.079592 Eh
Sum of electronic and thermal Enthalpies -2237.078648 Eh
Sum of electronic and thermal Free Energies -2237.156082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5391 0.0640 -0.8247 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6794 -179.8542 -166.0668 -17.4297 -3.4106 6.2486

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