GENERAL INFO

Title: 000273759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3F3NO3
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: -2456.93039912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1853 -3.8602 -0.0974 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5738 -166.3265 -149.0080 -1.7990 -6.4342 1.6066

JOB |

Energies

Energy Value Units
SCF Done: -2456.93032487 Eh
Zero-point correction 0.156154 Eh
Thermal correction to Energy 0.176244 Eh
Thermal correction to Enthalpy 0.177189 Eh
Thermal correction to Gibbs Free Energy 0.103550 Eh
Sum of electronic and zero-point Energies -2456.774171 Eh
Sum of electronic and thermal Energies -2456.754081 Eh
Sum of electronic and thermal Enthalpies -2456.753136 Eh
Sum of electronic and thermal Free Energies -2456.826775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5496 -3.5232 0.1827 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6883 -167.0345 -148.1572 0.1095 -3.9089 -2.3293

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