GENERAL INFO

Title: 000061288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 4 F 4
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: -2353.05770264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 0.3451 -0.0130 0.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7794 -89.6006 -89.3020 -1.1839 -0.0356 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -2353.05770933 Eh
Zero-point correction 0.030543 Eh
Thermal correction to Energy 0.042469 Eh
Thermal correction to Enthalpy 0.043413 Eh
Thermal correction to Gibbs Free Energy -0.010983 Eh
Sum of electronic and zero-point Energies -2353.027166 Eh
Sum of electronic and thermal Energies -2353.015241 Eh
Sum of electronic and thermal Enthalpies -2353.014296 Eh
Sum of electronic and thermal Free Energies -2353.068692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4228 -0.3074 0.0171 0.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7570 -89.8002 -89.3026 0.8424 0.0288 0.0168

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