GENERAL INFO

Title: 000062310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 F 5
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: -1533.48149826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8913 0.3980 -2.0783 2.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4123 -71.5920 -67.6019 0.4696 1.0145 0.0606

JOB |

Energies

Energy Value Units
SCF Done: -1533.48149561 Eh
Zero-point correction 0.042578 Eh
Thermal correction to Energy 0.052857 Eh
Thermal correction to Enthalpy 0.053801 Eh
Thermal correction to Gibbs Free Energy 0.004816 Eh
Sum of electronic and zero-point Energies -1533.438918 Eh
Sum of electronic and thermal Energies -1533.428639 Eh
Sum of electronic and thermal Enthalpies -1533.427695 Eh
Sum of electronic and thermal Free Energies -1533.476679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 0.5921 -1.9434 2.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0046 -71.6212 -68.0444 0.6225 0.6054 -0.1922

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