GENERAL INFO

Title: 000284781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClF3NO4
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: -1728.70997643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5061 4.0774 -0.0592 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0937 -154.9361 -140.8035 0.7296 3.7004 5.8462

JOB |

Energies

Energy Value Units
SCF Done: -1728.70998769 Eh
Zero-point correction 0.219064 Eh
Thermal correction to Energy 0.240300 Eh
Thermal correction to Enthalpy 0.241244 Eh
Thermal correction to Gibbs Free Energy 0.166009 Eh
Sum of electronic and zero-point Energies -1728.490924 Eh
Sum of electronic and thermal Energies -1728.469688 Eh
Sum of electronic and thermal Enthalpies -1728.468744 Eh
Sum of electronic and thermal Free Energies -1728.543979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6395 -3.3625 -2.2144 4.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3362 -146.5394 -149.9457 3.4535 -4.0015 -8.8119

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