GENERAL INFO

Title: 000183124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113537
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: -1942.95127903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4238 1.4132 -4.1640 5.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3310 -175.5822 -160.1353 6.0246 -24.3743 3.9379

JOB |

Energies

Energy Value Units
SCF Done: -1942.95131404 Eh
Zero-point correction 0.178865 Eh
Thermal correction to Energy 0.202016 Eh
Thermal correction to Enthalpy 0.202960 Eh
Thermal correction to Gibbs Free Energy 0.124302 Eh
Sum of electronic and zero-point Energies -1942.772449 Eh
Sum of electronic and thermal Energies -1942.749298 Eh
Sum of electronic and thermal Enthalpies -1942.748354 Eh
Sum of electronic and thermal Free Energies -1942.827012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2365 -3.3760 2.9678 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6114 -174.4244 -159.5603 -18.1571 18.2547 -5.6473

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