GENERAL INFO

Title: 000260444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClF3N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1138.86743443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0185 0.9037 2.3649 3.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2725 -83.8545 -72.7444 1.3764 -6.0978 2.3872

JOB |

Energies

Energy Value Units
SCF Done: -1138.86740752 Eh
Zero-point correction 0.140953 Eh
Thermal correction to Energy 0.154082 Eh
Thermal correction to Enthalpy 0.155027 Eh
Thermal correction to Gibbs Free Energy 0.097833 Eh
Sum of electronic and zero-point Energies -1138.726454 Eh
Sum of electronic and thermal Energies -1138.713325 Eh
Sum of electronic and thermal Enthalpies -1138.712381 Eh
Sum of electronic and thermal Free Energies -1138.769574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9449 0.6512 -2.5056 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7565 -83.7256 -72.8035 -2.7813 -6.7770 -0.1702

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