GENERAL INFO

Title: 000293587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl2F4NO4
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: -2096.95085470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5384 -5.1402 2.1760 5.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4474 -138.9494 -138.6896 -6.3507 12.0776 -0.7145

JOB |

Energies

Energy Value Units
SCF Done: -2096.95089014 Eh
Zero-point correction 0.171625 Eh
Thermal correction to Energy 0.192497 Eh
Thermal correction to Enthalpy 0.193441 Eh
Thermal correction to Gibbs Free Energy 0.118187 Eh
Sum of electronic and zero-point Energies -2096.779265 Eh
Sum of electronic and thermal Energies -2096.758394 Eh
Sum of electronic and thermal Enthalpies -2096.757449 Eh
Sum of electronic and thermal Free Energies -2096.832703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3150 2.4273 -5.0897 5.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3929 -137.5661 -139.9968 -12.0474 6.9222 -1.1467

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