GENERAL INFO

Title: 000179925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 1 F 3 N 5 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: -1942.94790770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4942 -1.0747 -0.9596 2.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8388 -175.7219 -164.0469 -10.7528 -0.1369 6.9887

JOB |

Energies

Energy Value Units
SCF Done: -1942.94789571 Eh
Zero-point correction 0.178862 Eh
Thermal correction to Energy 0.202216 Eh
Thermal correction to Enthalpy 0.203160 Eh
Thermal correction to Gibbs Free Energy 0.123182 Eh
Sum of electronic and zero-point Energies -1942.769034 Eh
Sum of electronic and thermal Energies -1942.745679 Eh
Sum of electronic and thermal Enthalpies -1942.744735 Eh
Sum of electronic and thermal Free Energies -1942.824714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5843 0.2770 -1.2409 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7227 -177.3662 -160.4171 -7.0255 3.6199 -0.0654

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