GENERAL INFO

Title: 000299583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl2F4NO2
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: -1756.41538352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9327 1.4342 -1.9875 5.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5660 -102.4773 -95.8208 -3.0488 -3.3914 2.3612

JOB |

Energies

Energy Value Units
SCF Done: -1756.41540225 Eh
Zero-point correction 0.133416 Eh
Thermal correction to Energy 0.149943 Eh
Thermal correction to Enthalpy 0.150888 Eh
Thermal correction to Gibbs Free Energy 0.088437 Eh
Sum of electronic and zero-point Energies -1756.281986 Eh
Sum of electronic and thermal Energies -1756.265459 Eh
Sum of electronic and thermal Enthalpies -1756.264515 Eh
Sum of electronic and thermal Free Energies -1756.326965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7221 -1.4591 2.4307 5.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9171 -100.6423 -97.3042 4.4239 2.1557 3.4624

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