GENERAL INFO

Title: 000223081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl2FNO2
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: -1454.10322375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8786 -2.3538 0.0015 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9034 -77.9371 -79.9215 -4.5838 -0.0002 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -1454.10323824 Eh
Zero-point correction 0.072130 Eh
Thermal correction to Energy 0.081753 Eh
Thermal correction to Enthalpy 0.082697 Eh
Thermal correction to Gibbs Free Energy 0.035936 Eh
Sum of electronic and zero-point Energies -1454.031108 Eh
Sum of electronic and thermal Energies -1454.021486 Eh
Sum of electronic and thermal Enthalpies -1454.020541 Eh
Sum of electronic and thermal Free Energies -1454.067302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1441 -1.9866 0.0015 3.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9944 -78.4816 -79.9217 -6.8122 0.0026 -0.0217

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