GENERAL INFO

Title: 000076074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 4 O 3
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: -1696.59684770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.0206 -0.8868 1.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2043 -92.9566 -81.1695 0.0070 -0.0111 1.7220

JOB |

Energies

Energy Value Units
SCF Done: -1696.59687507 Eh
Zero-point correction 0.043705 Eh
Thermal correction to Energy 0.056165 Eh
Thermal correction to Enthalpy 0.057109 Eh
Thermal correction to Gibbs Free Energy 0.002140 Eh
Sum of electronic and zero-point Energies -1696.553170 Eh
Sum of electronic and thermal Energies -1696.540710 Eh
Sum of electronic and thermal Enthalpies -1696.539766 Eh
Sum of electronic and thermal Free Energies -1696.594735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.3379 -0.1962 1.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2039 -88.7555 -86.2000 -0.0104 -0.0242 5.9017

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