GENERAL INFO

Title: 000031376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 2 F 4 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: -1508.24972265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.5930 0.0125 0.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4808 -73.6868 -66.3557 0.0487 3.1603 0.1249

JOB |

Energies

Energy Value Units
SCF Done: -1508.24971104 Eh
Zero-point correction 0.031109 Eh
Thermal correction to Energy 0.041324 Eh
Thermal correction to Enthalpy 0.042269 Eh
Thermal correction to Gibbs Free Energy -0.006280 Eh
Sum of electronic and zero-point Energies -1508.218602 Eh
Sum of electronic and thermal Energies -1508.208387 Eh
Sum of electronic and thermal Enthalpies -1508.207442 Eh
Sum of electronic and thermal Free Energies -1508.255991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0020 -0.5931 0.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4869 -68.3471 -73.8284 -3.7741 -0.0025 -0.0028

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