GENERAL INFO

Title: 000075902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 2 F 2 N 1 O 1
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: -1440.13431540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.8549 0.0011 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0319 -77.4234 -73.5928 0.0001 0.0000 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1440.13431540 Eh
Zero-point correction 0.055204 Eh
Thermal correction to Energy 0.065160 Eh
Thermal correction to Enthalpy 0.066104 Eh
Thermal correction to Gibbs Free Energy 0.018820 Eh
Sum of electronic and zero-point Energies -1440.079111 Eh
Sum of electronic and thermal Energies -1440.069155 Eh
Sum of electronic and thermal Enthalpies -1440.068211 Eh
Sum of electronic and thermal Free Energies -1440.115496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.8549 0.0011 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0319 -75.2386 -73.5928 0.0000 0.0000 -0.0020

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